N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C69H118N6O3S4 — CID 144605156

About N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 144605156) has the molecular formula C69H118N6O3S4 and a molecular weight of 1208.01 g/mol. Its IUPAC name is N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
• PubChem CID: 144605156
• Molecular Formula: C69H118N6O3S4
• Molecular Weight: 1208.01 g/mol
• Exact Mass: 1206.81
• IUPAC Name: N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
• SMILES: CCCCOCCC1(CCOCCOC)c2cc(-c3cc4c(s3)-c3sc(C(C)(C)C)cc3C4(CCCCCCN(CCCN(C)C)CCCN(C)C)CCCCCCN(CCCN(C)C)CCCN(C)C)sc2-c2sc(C(C)(C)C)cc21
• InChI: InChI=1S/C69H118N6O3S4/c1-17-18-45-77-46-33-69(34-47-78-49-48-76-16)55-51-59(80-63(55)65-57(69)53-61(82-65)67(5,6)7)58-50-54-62(79-58)64-56(52-60(81-64)66(2,3)4)68(54,31-23-19-21-25-39-74(41-27-35-70(8)9)42-28-36-71(10)11)32-24-20-22-26-40-75(43-29-37-72(12)13)44-30-38-73(14)15/h50-53H,17-49H2,1-16H3
• InChIKey: YXNILLJADIKBQF-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 47.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.01
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The IUPAC name of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 144605156) is N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

What is the SMILES notation for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The canonical SMILES for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CCCCOCCC1(CCOCCOC)c2cc(-c3cc4c(s3)-c3sc(C(C)(C)C)cc3C4(CCCCCCN(CCCN(C)C)CCCN(C)C)CCCCCCN(CCCN(C)C)CCCN(C)C)sc2-c2sc(C(C)(C)C)cc21.

What is the InChIKey of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The InChIKey is YXNILLJADIKBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H118N6O3S4/c1-17-18-45-77-46-33-69(34-47-78-49-48-76-16)55-51-59(80-63(55)65-57(69)53-61(82-65)67(5,6)7)58-50-54-62(79-58)64-56(52-60(81-64)66(2,3)4)68(54,31-23-19-21-25-39-74(41-27-35-70(8)9)42-28-36-71(10)11)32-24-20-22-26-40-75(43-29-37-72(12)13)44-30-38-73(14)15/h50-53H,17-49H2,1-16H3.

What are the key properties of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 1208.01 g/mol, XLogP of 16.30, 43 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 144605156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).