N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate

C39H45F3N4O5S — CID 159661130

About N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate

N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 159661130) has the molecular formula C39H45F3N4O5S and a molecular weight of 738.87 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 159661130
• Molecular Formula: C39H45F3N4O5S
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.31
• IUPAC Name: N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: NCCCCCCNS(=O)(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C37H45N4O3S.C2HF3O2/c38-17-5-1-2-6-18-39-45(42,43)32-16-4-3-13-27(32)33-30-23-25-11-7-19-40-21-9-14-28(34(25)40)36(30)44-37-29-15-10-22-41-20-8-12-26(35(29)41)24-31(33)37;3-2(4,5)1(6)7/h3-4,13,16,23-24,39H,1-2,5-12,14-15,17-22,38H2;(H,6,7)/q+1;/p-1
• InChIKey: GLFGTQPGIKLFJP-UHFFFAOYSA-M
• XLogP: 3.22
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate (CID 159661130) is N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate is NCCCCCCNS(=O)(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])C(F)(F)F.

What is the InChIKey of N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The InChIKey is GLFGTQPGIKLFJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H45N4O3S.C2HF3O2/c38-17-5-1-2-6-18-39-45(42,43)32-16-4-3-13-27(32)33-30-23-25-11-7-19-40-21-9-14-28(34(25)40)36(30)44-37-29-15-10-22-41-20-8-12-26(35(29)41)24-31(33)37;3-2(4,5)1(6)7/h3-4,13,16,23-24,39H,1-2,5-12,14-15,17-22,38H2;(H,6,7)/q+1;/p-1.

What are the key properties of N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 738.87 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159661130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).