N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine

C40H52N6 — CID 141373714

IUPACN',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(C)n3)nc(C)c21
InChIInChI=1S/C40H52N6/c1-5-7-23-45-37-19-13-11-17-33(37)35-25-31(42-29(3)39(35)45)27-44(22-16-10-9-15-21-41)28-32-26-36-34-18-12-14-20-38(34)46(24-8-6-2)40(36)30(4)43-32/h11-14,17-20,25-26H,5-10,15-16,21-24,27-28,41H2,1-4H3
InChIKeyVFTWOSADFPJKNS-UHFFFAOYSA-N
MW616.90 g/mol
LogP9.43
Rot. Bonds16

About N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine

N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine (PubChem CID 141373714) has the molecular formula C40H52N6 and a molecular weight of 616.90 g/mol. Its IUPAC name is N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
PubChem CID141373714
Molecular FormulaC40H52N6
Molecular Weight616.90 g/mol
Exact Mass616.43
IUPAC NameN',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(C)n3)nc(C)c21
InChIInChI=1S/C40H52N6/c1-5-7-23-45-37-19-13-11-17-33(37)35-25-31(42-29(3)39(35)45)27-44(22-16-10-9-15-21-41)28-32-26-36-34-18-12-14-20-38(34)46(24-8-6-2)40(36)30(4)43-32/h11-14,17-20,25-26H,5-10,15-16,21-24,27-28,41H2,1-4H3
InChIKeyVFTWOSADFPJKNS-UHFFFAOYSA-N
XLogP9.43
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.90
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine?
The IUPAC name of N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine (CID 141373714) is N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine is CCCCn1c2ccccc2c2cc(CN(CCCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(C)n3)nc(C)c21.
What is the InChIKey of N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine?
The InChIKey is VFTWOSADFPJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6/c1-5-7-23-45-37-19-13-11-17-33(37)35-25-31(42-29(3)39(35)45)27-44(22-16-10-9-15-21-41)28-32-26-36-34-18-12-14-20-38(34)46(24-8-6-2)40(36)30(4)43-32/h11-14,17-20,25-26H,5-10,15-16,21-24,27-28,41H2,1-4H3.
What are the key properties of N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine?
N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine has a molecular weight of 616.90 g/mol, XLogP of 9.43, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 141373714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).