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

C41H39ClN6 — CID 134130404

IUPACN,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride
SMILESCl.c1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6ccccc6)c45)c32)cc1
InChIInChI=1S/C41H38N6.ClH/c1-3-12-30(13-4-1)28-46-38-18-9-7-16-32(38)34-20-24-44-36(40(34)46)26-42-22-11-23-43-27-37-41-35(21-25-45-37)33-17-8-10-19-39(33)47(41)29-31-14-5-2-6-15-31;/h1-10,12-21,24-25,42-43H,11,22-23,26-29H2;1H
InChIKeyTZLLEISVBNPHPR-UHFFFAOYSA-N
MW651.26 g/mol
LogP8.48
Rot. Bonds12

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

N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride (PubChem CID 134130404) has the molecular formula C41H39ClN6 and a molecular weight of 651.26 g/mol. Its IUPAC name is N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride
PubChem CID134130404
Molecular FormulaC41H39ClN6
Molecular Weight651.26 g/mol
Exact Mass650.29
IUPAC NameN,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride
SMILESCl.c1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6ccccc6)c45)c32)cc1
InChIInChI=1S/C41H38N6.ClH/c1-3-12-30(13-4-1)28-46-38-18-9-7-16-32(38)34-20-24-44-36(40(34)46)26-42-22-11-23-43-27-37-41-35(21-25-45-37)33-17-8-10-19-39(33)47(41)29-31-14-5-2-6-15-31;/h1-10,12-21,24-25,42-43H,11,22-23,26-29H2;1H
InChIKeyTZLLEISVBNPHPR-UHFFFAOYSA-N
XLogP8.48
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.26
LogP ≤ 58.48
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-1-yl)methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride (CID 134130404) is N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride is Cl.c1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6ccccc6)c45)c32)cc1.
What is the InChIKey of N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is TZLLEISVBNPHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6.ClH/c1-3-12-30(13-4-1)28-46-38-18-9-7-16-32(38)34-20-24-44-36(40(34)46)26-42-22-11-23-43-27-37-41-35(21-25-45-37)33-17-8-10-19-39(33)47(41)29-31-14-5-2-6-15-31;/h1-10,12-21,24-25,42-43H,11,22-23,26-29H2;1H.
What are the key properties of N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride?
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 651.26 g/mol, XLogP of 8.48, 12 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-1-yl)methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 134130404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).