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

C44H45ClN6 — CID 134140956

IUPACN,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.c1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccccc6)c5cn4)ncc32)cc1
InChIInChI=1S/C44H44N6.ClH/c1(13-23-45-27-35-25-39-37-19-9-11-21-41(37)49(43(39)29-47-35)31-33-15-5-3-6-16-33)2-14-24-46-28-36-26-40-38-20-10-12-22-42(38)50(44(40)30-48-36)32-34-17-7-4-8-18-34;/h3-12,15-22,25-26,29-30,45-46H,1-2,13-14,23-24,27-28,31-32H2;1H
InChIKeyFSTJISJFGFOPTE-UHFFFAOYSA-N
MW693.34 g/mol
LogP9.65
Rot. Bonds15

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

N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 134140956) has the molecular formula C44H45ClN6 and a molecular weight of 693.34 g/mol. Its IUPAC name is N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride
PubChem CID134140956
Molecular FormulaC44H45ClN6
Molecular Weight693.34 g/mol
Exact Mass692.34
IUPAC NameN,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.c1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccccc6)c5cn4)ncc32)cc1
InChIInChI=1S/C44H44N6.ClH/c1(13-23-45-27-35-25-39-37-19-9-11-21-41(37)49(43(39)29-47-35)31-33-15-5-3-6-16-33)2-14-24-46-28-36-26-40-38-20-10-12-22-42(38)50(44(40)30-48-36)32-34-17-7-4-8-18-34;/h3-12,15-22,25-26,29-30,45-46H,1-2,13-14,23-24,27-28,31-32H2;1H
InChIKeyFSTJISJFGFOPTE-UHFFFAOYSA-N
XLogP9.65
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.34
LogP ≤ 59.65
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride (CID 134140956) is N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride is Cl.c1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccccc6)c5cn4)ncc32)cc1.
What is the InChIKey of N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is FSTJISJFGFOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6.ClH/c1(13-23-45-27-35-25-39-37-19-9-11-21-41(37)49(43(39)29-47-35)31-33-15-5-3-6-16-33)2-14-24-46-28-36-26-40-38-20-10-12-22-42(38)50(44(40)30-48-36)32-34-17-7-4-8-18-34;/h3-12,15-22,25-26,29-30,45-46H,1-2,13-14,23-24,27-28,31-32H2;1H.
What are the key properties of N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride?
N,N'-bis[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 693.34 g/mol, XLogP of 9.65, 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-benzylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 134140956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).