3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride

C32H48Cl2N6O2 — CID 13397723

IUPAC3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride
SMILESO=C(CCNCc1ccccc1)N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCNCc3ccccc3)CC1)CC2.[Cl-].[Cl-]
InChIInChI=1S/C32H48N6O2.2ClH/c39-31(11-13-33-27-29-7-3-1-4-8-29)35-15-19-37(20-16-35)23-25-38(26-24-37)21-17-36(18-22-38)32(40)12-14-34-28-30-9-5-2-6-10-30;;/h1-10,33-34H,11-28H2;2*1H/q+2;;/p-2
InChIKeyLWIFNJYKWWTECW-UHFFFAOYSA-L
MW619.68 g/mol
LogP-4.31
Rot. Bonds10

About 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride

3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride (PubChem CID 13397723) has the molecular formula C32H48Cl2N6O2 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride.

Molecular Properties

Compound Name3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride
PubChem CID13397723
Molecular FormulaC32H48Cl2N6O2
Molecular Weight619.68 g/mol
Exact Mass618.32
IUPAC Name3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride
SMILESO=C(CCNCc1ccccc1)N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCNCc3ccccc3)CC1)CC2.[Cl-].[Cl-]
InChIInChI=1S/C32H48N6O2.2ClH/c39-31(11-13-33-27-29-7-3-1-4-8-29)35-15-19-37(20-16-35)23-25-38(26-24-37)21-17-36(18-22-38)32(40)12-14-34-28-30-9-5-2-6-10-30;;/h1-10,33-34H,11-28H2;2*1H/q+2;;/p-2
InChIKeyLWIFNJYKWWTECW-UHFFFAOYSA-L
XLogP-4.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.68
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
12-(benzylamino)-1-pyrrolidin-1-yldodecan-1-one
CID 146255651
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
3-[(4-hydroxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112685039
1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030919
1-(4-ethylpiperazin-1-yl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 109017464
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride?
The IUPAC name of 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride (CID 13397723) is 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride.
What is the SMILES notation for 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride?
The canonical SMILES for 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride is O=C(CCNCc1ccccc1)N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCNCc3ccccc3)CC1)CC2.[Cl-].[Cl-].
What is the InChIKey of 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride?
The InChIKey is LWIFNJYKWWTECW-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H48N6O2.2ClH/c39-31(11-13-33-27-29-7-3-1-4-8-29)35-15-19-37(20-16-35)23-25-38(26-24-37)21-17-36(18-22-38)32(40)12-14-34-28-30-9-5-2-6-10-30;;/h1-10,33-34H,11-28H2;2*1H/q+2;;/p-2.
What are the key properties of 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride?
3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride has a molecular weight of 619.68 g/mol, XLogP of -4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride is sourced from PubChem (CID 13397723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).