1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)

C65H77N4O27S7+ — CID 162210137

About 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)

1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide) (PubChem CID 162210137) has the molecular formula C65H77N4O27S7+ and a molecular weight of 1570.80 g/mol. Its IUPAC name is 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide).

Molecular Properties

• Compound Name: 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)
• PubChem CID: 162210137
• Molecular Formula: C65H77N4O27S7+
• Molecular Weight: 1570.80 g/mol
• Exact Mass: 1569.28
• IUPAC Name: 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)
• SMILES: CCCC(=O)c1cc(-c2ccc3c4c(ccc3c2)N=C(C)C4(C)C)cc(C(=O)CCC)n1.CCCC(=O)c1cc(-c2ccc3c4c(ccc3c2)[N+](CCCCCC(=O)O)=C(C)C4(C)C)cc(C(=O)CCC)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1
• InChI: InChI=1S/C34H40N2O4.C28H30N2O2.C3H6O3S.6O3S/c1-6-11-30(37)27-20-25(21-28(35-27)31(38)12-7-2)23-14-16-26-24(19-23)15-17-29-33(26)34(4,5)22(3)36(29)18-10-8-9-13-32(39)40;1-6-8-25(31)23-15-20(16-24(30-23)26(32)9-7-2)18-10-12-21-19(14-18)11-13-22-27(21)28(4,5)17(3)29-22;4-7(5)3-1-2-6-7;6*1-4(2)3/h14-17,19-21H,6-13,18H2,1-5H3;10-16H,6-9H2,1-5H3;1-3H2;;;;;;/p+1
• InChIKey: ANQGZLLHHFRVJD-UHFFFAOYSA-O
• XLogP: 8.87
• TPSA: 497.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.80
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)?

The IUPAC name of 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide) (CID 162210137) is 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide).

What is the SMILES notation for 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)?

The canonical SMILES for 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide) is CCCC(=O)c1cc(-c2ccc3c4c(ccc3c2)N=C(C)C4(C)C)cc(C(=O)CCC)n1.CCCC(=O)c1cc(-c2ccc3c4c(ccc3c2)[N+](CCCCCC(=O)O)=C(C)C4(C)C)cc(C(=O)CCC)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.

What is the InChIKey of 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)?

The InChIKey is ANQGZLLHHFRVJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N2O4.C28H30N2O2.C3H6O3S.6O3S/c1-6-11-30(37)27-20-25(21-28(35-27)31(38)12-7-2)23-14-16-26-24(19-23)15-17-29-33(26)34(4,5)22(3)36(29)18-10-8-9-13-32(39)40;1-6-8-25(31)23-15-20(16-24(30-23)26(32)9-7-2)18-10-12-21-19(14-18)11-13-22-27(21)28(4,5)17(3)29-22;4-7(5)3-1-2-6-7;6*1-4(2)3/h14-17,19-21H,6-13,18H2,1-5H3;10-16H,6-9H2,1-5H3;1-3H2;;;;;;/p+1.

What are the key properties of 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)?

1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide) has a molecular weight of 1570.80 g/mol, XLogP of 8.87, 20 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide) is sourced from PubChem (CID 162210137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).