1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine

C118H151N9O34S5-2 — CID 157092882

About 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine

1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine (PubChem CID 157092882) has the molecular formula C118H151N9O34S5-2 and a molecular weight of 2399.87 g/mol. Its IUPAC name is 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine
• PubChem CID: 157092882
• Molecular Formula: C118H151N9O34S5-2
• Molecular Weight: 2399.87 g/mol
• Exact Mass: 2397.90
• IUPAC Name: 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine
• SMILES: C.C.C#CCCC(=O)c1cc(C(=O)CCC#C)c2c(c1)N(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)CCC#C)cc(C(=O)CCC#C)c3C1(C)C)C2(C)C.C#CCN.CC(C)(C)C(C)(C)CN=[N+]=[N-].CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3cc(C(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2cc(C(=O)O)cc(C(=O)O)c21.CC1=[N+](CCCS(=O)(=O)[O-])c2cc(C(=O)O)cc(C(=O)O)c2C1(C)C.CCOC(OCC)OCC
• InChI: InChI=1S/C49H52N2O10S2.C33H36N2O14S2.C16H19NO7S.C8H17N3.C7H16O3.C3H5N.2CH4/c1-9-13-20-40(52)34-30-36(42(54)22-15-11-3)46-38(32-34)50(26-18-28-62(56,57)58)44(48(46,5)6)24-17-25-45-49(7,8)47-37(43(55)23-16-12-4)31-35(41(53)21-14-10-2)33-39(47)51(45)27-19-29-63(59,60)61;1-32(2)24(34(10-6-12-50(44,45)46)22-16-18(28(36)37)14-20(26(22)32)30(40)41)8-5-9-25-33(3,4)27-21(31(42)43)15-19(29(38)39)17-23(27)35(25)11-7-13-51(47,48)49;1-9-16(2,3)13-11(15(20)21)7-10(14(18)19)8-12(13)17(9)5-4-6-25(22,23)24;1-7(2,3)8(4,5)6-10-11-9;1-4-8-7(9-5-2)10-6-3;1-2-3-4;;/h1-4,17,24-25,30-33H,13-16,18-23,26-29H2,5-8H3,(H-,56,57,58,59,60,61);5,8-9,14-17H,6-7,10-13H2,1-4H3,(H5-,36,37,38,39,40,41,42,43,44,45,46,47,48,49);7-8H,4-6H2,1-3H3,(H2-,18,19,20,21,22,23,24);6H2,1-5H3;7H,4-6H2,1-3H3;1H,3-4H2;2*1H4/p-2
• InChIKey: MECOSCZMRRAXJT-UHFFFAOYSA-L
• XLogP: 16.53
• TPSA: 696.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 50
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2399.87
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine?

The IUPAC name of 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine (CID 157092882) is 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine.

What is the SMILES notation for 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine?

The canonical SMILES for 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine is C.C.C#CCCC(=O)c1cc(C(=O)CCC#C)c2c(c1)N(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)CCC#C)cc(C(=O)CCC#C)c3C1(C)C)C2(C)C.C#CCN.CC(C)(C)C(C)(C)CN=[N+]=[N-].CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3cc(C(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2cc(C(=O)O)cc(C(=O)O)c21.CC1=[N+](CCCS(=O)(=O)[O-])c2cc(C(=O)O)cc(C(=O)O)c2C1(C)C.CCOC(OCC)OCC.

What is the InChIKey of 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine?

The InChIKey is MECOSCZMRRAXJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H52N2O10S2.C33H36N2O14S2.C16H19NO7S.C8H17N3.C7H16O3.C3H5N.2CH4/c1-9-13-20-40(52)34-30-36(42(54)22-15-11-3)46-38(32-34)50(26-18-28-62(56,57)58)44(48(46,5)6)24-17-25-45-49(7,8)47-37(43(55)23-16-12-4)31-35(41(53)21-14-10-2)33-39(47)51(45)27-19-29-63(59,60)61;1-32(2)24(34(10-6-12-50(44,45)46)22-16-18(28(36)37)14-20(26(22)32)30(40)41)8-5-9-25-33(3,4)27-21(31(42)43)15-19(29(38)39)17-23(27)35(25)11-7-13-51(47,48)49;1-9-16(2,3)13-11(15(20)21)7-10(14(18)19)8-12(13)17(9)5-4-6-25(22,23)24;1-7(2,3)8(4,5)6-10-11-9;1-4-8-7(9-5-2)10-6-3;1-2-3-4;;/h1-4,17,24-25,30-33H,13-16,18-23,26-29H2,5-8H3,(H-,56,57,58,59,60,61);5,8-9,14-17H,6-7,10-13H2,1-4H3,(H5-,36,37,38,39,40,41,42,43,44,45,46,47,48,49);7-8H,4-6H2,1-3H3,(H2-,18,19,20,21,22,23,24);6H2,1-5H3;7H,4-6H2,1-3H3;1H,3-4H2;2*1H4/p-2.

What are the key properties of 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine?

1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine has a molecular weight of 2399.87 g/mol, XLogP of 16.53, 50 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-2,2,3,3-tetramethylbutane;3-[(2E)-4,6-dicarboxy-2-[(E)-3-[4,6-dicarboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;3-(4,6-dicarboxy-2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate;diethoxymethoxyethane;3-[2-[3-[3,3-dimethyl-4,6-di(pent-4-ynoyl)-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-di(pent-4-ynoyl)indol-1-yl]propane-1-sulfonate;methane;prop-2-yn-1-amine is sourced from PubChem (CID 157092882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).