N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride

C38H49ClN6 — CID 134131170

IUPACN,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCC(C)Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(CC(C)C)c34)c21.Cl
InChIInChI=1S/C38H48N6.ClH/c1-27(2)25-43-35-15-9-7-13-29(35)31-17-21-41-33(37(31)43)23-39-19-11-5-6-12-20-40-24-34-38-32(18-22-42-34)30-14-8-10-16-36(30)44(38)26-28(3)4;/h7-10,13-18,21-22,27-28,39-40H,5-6,11-12,19-20,23-26H2,1-4H3;1H
InChIKeyUWNQVWNUICEIMT-UHFFFAOYSA-N
MW625.31 g/mol
LogP8.87
Rot. Bonds15

About N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride

N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 134131170) has the molecular formula C38H49ClN6 and a molecular weight of 625.31 g/mol. Its IUPAC name is N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
PubChem CID134131170
Molecular FormulaC38H49ClN6
Molecular Weight625.31 g/mol
Exact Mass624.37
IUPAC NameN,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCC(C)Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(CC(C)C)c34)c21.Cl
InChIInChI=1S/C38H48N6.ClH/c1-27(2)25-43-35-15-9-7-13-29(35)31-17-21-41-33(37(31)43)23-39-19-11-5-6-12-20-40-24-34-38-32(18-22-42-34)30-14-8-10-16-36(30)44(38)26-28(3)4;/h7-10,13-18,21-22,27-28,39-40H,5-6,11-12,19-20,23-26H2,1-4H3;1H
InChIKeyUWNQVWNUICEIMT-UHFFFAOYSA-N
XLogP8.87
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Diindolylmethane
CID 3071
Beta-Carboline
CID 64961
Harman
CID 5281404
Rimcazole
CID 53389
Rimcazole dihydrochloride
CID 53388
3-Methyl-9h-pyrido[3,4-b]indole
CID 13315103
9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1)
CID 5487918
Ochrolifuanine A
CID 215338
Decussine
CID 156336
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
1-Cyclohexyl-N-((1-(4-methylphenyl)-1H-indol-3-YL)methyl)methanamine
CID 16122612
Eudistomin U
CID 10334023

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride (CID 134131170) is N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride is CC(C)Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(CC(C)C)c34)c21.Cl.
What is the InChIKey of N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is UWNQVWNUICEIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6.ClH/c1-27(2)25-43-35-15-9-7-13-29(35)31-17-21-41-33(37(31)43)23-39-19-11-5-6-12-20-40-24-34-38-32(18-22-42-34)30-14-8-10-16-36(30)44(38)26-28(3)4;/h7-10,13-18,21-22,27-28,39-40H,5-6,11-12,19-20,23-26H2,1-4H3;1H.
What are the key properties of N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 625.31 g/mol, XLogP of 8.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 134131170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).