4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C108H177N11O22P4S4 — CID 158438035

About 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 158438035) has the molecular formula C108H177N11O22P4S4 and a molecular weight of 2233.82 g/mol. Its IUPAC name is 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 158438035
• Molecular Formula: C108H177N11O22P4S4
• Molecular Weight: 2233.82 g/mol
• Exact Mass: 2232.09
• IUPAC Name: 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• SMILES: CNCCCCOP(=O)(OCCCCCCO)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-].[C-]#[N+]CCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCOP(=O)(OCCCCNC)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-])N(C(C)C)C(C)C
• InChI: InChI=1S/C51H81N5O11P2S2.C42H64N3O10PS2.C15H32N3OP/c1-41(2)56(42(3)4)68(65-37-31-53-10)64-34-18-11-12-19-35-66-69(57,67-36-20-15-30-52-9)43-28-29-47-45(40-43)51(7,8)49(55(47)33-17-22-39-71(61,62)63)27-23-26-48-50(5,6)44-24-13-14-25-46(44)54(48)32-16-21-38-70(58,59)60;1-41(2)35-19-8-9-20-37(35)44(26-11-16-31-57(48,49)50)39(41)21-18-22-40-42(3,4)36-33-34(23-24-38(36)45(40)27-12-17-32-58(51,52)53)56(47,55-30-15-10-25-43-5)54-29-14-7-6-13-28-46;1-12(2)17(13(3)4)20(19-11-10-16-9)18(14(5)6)15(7)8/h13-14,23-29,40-42,52H,11-12,15-22,30-39H2,1-9H3,(H-,58,59,60,61,62,63);8-9,18-24,33,43,46H,6-7,10-17,25-32H2,1-5H3,(H-,48,49,50,51,52,53);12-15H,10-11H2,1-8H3
• InChIKey: YUBILUMAAXEVFO-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 397.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 69
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.82
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 158438035) is 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is CNCCCCOP(=O)(OCCCCCCO)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-].[C-]#[N+]CCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCOP(=O)(OCCCCNC)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-])N(C(C)C)C(C)C.

What is the InChIKey of 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is YUBILUMAAXEVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81N5O11P2S2.C42H64N3O10PS2.C15H32N3OP/c1-41(2)56(42(3)4)68(65-37-31-53-10)64-34-18-11-12-19-35-66-69(57,67-36-20-15-30-52-9)43-28-29-47-45(40-43)51(7,8)49(55(47)33-17-22-39-71(61,62)63)27-23-26-48-50(5,6)44-24-13-14-25-46(44)54(48)32-16-21-38-70(58,59)60;1-41(2)35-19-8-9-20-37(35)44(26-11-16-31-57(48,49)50)39(41)21-18-22-40-42(3,4)36-33-34(23-24-38(36)45(40)27-12-17-32-58(51,52)53)56(47,55-30-15-10-25-43-5)54-29-14-7-6-13-28-46;1-12(2)17(13(3)4)20(19-11-10-16-9)18(14(5)6)15(7)8/h13-14,23-29,40-42,52H,11-12,15-22,30-39H2,1-9H3,(H-,58,59,60,61,62,63);8-9,18-24,33,43,46H,6-7,10-17,25-32H2,1-5H3,(H-,48,49,50,51,52,53);12-15H,10-11H2,1-8H3.

What are the key properties of 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 2233.82 g/mol, XLogP of 21.09, 69 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-[6-hydroxyhexoxy-[4-(methylamino)butoxy]phosphoryl]-3,3-dimethylindol-1-yl]butane-1-sulfonate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158438035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).