2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide

C60H80N12O4+2 — CID 15156579

IUPAC2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide
SMILESCOc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C60H78N12O4/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74)/p+2
InChIKeyVUBCPIUSLCKCCW-UHFFFAOYSA-P
MW1033.38 g/mol
LogP6.12
Rot. Bonds23

About 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide

2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide (PubChem CID 15156579) has the molecular formula C60H80N12O4+2 and a molecular weight of 1033.38 g/mol. Its IUPAC name is 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide
PubChem CID15156579
Molecular FormulaC60H80N12O4+2
Molecular Weight1033.38 g/mol
Exact Mass1032.64
IUPAC Name2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide
SMILESCOc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C60H78N12O4/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74)/p+2
InChIKeyVUBCPIUSLCKCCW-UHFFFAOYSA-P
XLogP6.12
TPSA226.56 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.38
LogP ≤ 56.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide (CID 15156579) is 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide is COc1ccc2[nH]c3c(CNC(=O)C(N)CCCCN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)C(N)CCCCN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.
What is the InChIKey of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide?
The InChIKey is VUBCPIUSLCKCCW-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H78N12O4/c1-75-45-9-11-53-47(33-45)55-49-37-71(25-17-41(49)31-43(57(55)67-53)35-65-59(73)51(63)7-3-5-19-61)29-27-69-21-13-39(14-22-69)40-15-23-70(24-16-40)28-30-72-26-18-42-32-44(36-66-60(74)52(64)8-4-6-20-62)58-56(50(42)38-72)48-34-46(76-2)10-12-54(48)68-58/h9-12,17-18,25-26,31-34,37-40,51-52H,3-8,13-16,19-24,27-30,35-36,61-64H2,1-2H3,(H2,65,66,73,74)/p+2.
What are the key properties of 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide?
2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide has a molecular weight of 1033.38 g/mol, XLogP of 6.12, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide is sourced from PubChem (CID 15156579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).