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

C44H61ClN6 — CID 134130590

IUPACN,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
SMILESCCCCCCCCn1c2ccccc2c2ccnc(CNCCCCNCc3nccc4c5ccccc5n(CCCCCCCC)c34)c21.Cl
InChIInChI=1S/C44H60N6.ClH/c1-3-5-7-9-11-19-31-49-41-23-15-13-21-35(41)37-25-29-47-39(43(37)49)33-45-27-17-18-28-46-34-40-44-38(26-30-48-40)36-22-14-16-24-42(36)50(44)32-20-12-10-8-6-4-2;/h13-16,21-26,29-30,45-46H,3-12,17-20,27-28,31-34H2,1-2H3;1H
InChIKeyXWFAWBSZNQNLHS-UHFFFAOYSA-N
MW709.47 g/mol
LogP11.49
Rot. Bonds23

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

N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134130590) has the molecular formula C44H61ClN6 and a molecular weight of 709.47 g/mol. Its IUPAC name is N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
PubChem CID134130590
Molecular FormulaC44H61ClN6
Molecular Weight709.47 g/mol
Exact Mass708.46
IUPAC NameN,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
SMILESCCCCCCCCn1c2ccccc2c2ccnc(CNCCCCNCc3nccc4c5ccccc5n(CCCCCCCC)c34)c21.Cl
InChIInChI=1S/C44H60N6.ClH/c1-3-5-7-9-11-19-31-49-41-23-15-13-21-35(41)37-25-29-47-39(43(37)49)33-45-27-17-18-28-46-34-40-44-38(26-30-48-40)36-22-14-16-24-42(36)50(44)32-20-12-10-8-6-4-2;/h13-16,21-26,29-30,45-46H,3-12,17-20,27-28,31-34H2,1-2H3;1H
InChIKeyXWFAWBSZNQNLHS-UHFFFAOYSA-N
XLogP11.49
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.47
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride with MolForge

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Related Compounds

N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 56666856
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134131134
N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134131170
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130012
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine
CID 134130211
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine;tetrahydrochloride
CID 56642026
N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
CID 54753268
9-hexylpyrido[3,4-b]indole-1-carbaldehyde
CID 141373632
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
CID 56642027
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
CID 134130879
N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
CID 143870639
N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
CID 141311528

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride (CID 134130590) is N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride is CCCCCCCCn1c2ccccc2c2ccnc(CNCCCCNCc3nccc4c5ccccc5n(CCCCCCCC)c34)c21.Cl.
What is the InChIKey of N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is XWFAWBSZNQNLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6.ClH/c1-3-5-7-9-11-19-31-49-41-23-15-13-21-35(41)37-25-29-47-39(43(37)49)33-45-27-17-18-28-46-34-40-44-38(26-30-48-40)36-22-14-16-24-42(36)50(44)32-20-12-10-8-6-4-2;/h13-16,21-26,29-30,45-46H,3-12,17-20,27-28,31-34H2,1-2H3;1H.
What are the key properties of N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 709.47 g/mol, XLogP of 11.49, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134130590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).