1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide

C34H48Br2N4O2 — CID 11297013

IUPAC1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCCCC[n+]1ccc(C(=O)Nc2ccc(NC(=O)c3cc[n+](CCCCCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H46N4O2.2BrH/c1-3-5-7-9-11-13-23-37-25-19-29(20-26-37)33(39)35-31-15-17-32(18-16-31)36-34(40)30-21-27-38(28-22-30)24-14-12-10-8-6-4-2;;/h15-22,25-28H,3-14,23-24H2,1-2H3;2*1H
InChIKeyGNSRRDLPPKMERJ-UHFFFAOYSA-N
MW704.59 g/mol
LogP1.50
Rot. Bonds18

About 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide

1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 11297013) has the molecular formula C34H48Br2N4O2 and a molecular weight of 704.59 g/mol. Its IUPAC name is 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound Name1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID11297013
Molecular FormulaC34H48Br2N4O2
Molecular Weight704.59 g/mol
Exact Mass702.21
IUPAC Name1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCCCC[n+]1ccc(C(=O)Nc2ccc(NC(=O)c3cc[n+](CCCCCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H46N4O2.2BrH/c1-3-5-7-9-11-13-23-37-25-19-29(20-26-37)33(39)35-31-15-17-32(18-16-31)36-34(40)30-21-27-38(28-22-30)24-14-12-10-8-6-4-2;;/h15-22,25-28H,3-14,23-24H2,1-2H3;2*1H
InChIKeyGNSRRDLPPKMERJ-UHFFFAOYSA-N
XLogP1.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-1-[10-[4-[(4-methylphenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
CID 44586354
N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide
CID 44586420
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide
CID 135391962
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 3042653

Frequently Asked Questions

What is the IUPAC name of 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide (CID 11297013) is 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide is CCCCCCCC[n+]1ccc(C(=O)Nc2ccc(NC(=O)c3cc[n+](CCCCCCCC)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is GNSRRDLPPKMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O2.2BrH/c1-3-5-7-9-11-13-23-37-25-19-29(20-26-37)33(39)35-31-15-17-32(18-16-31)36-34(40)30-21-27-38(28-22-30)24-14-12-10-8-6-4-2;;/h15-22,25-28H,3-14,23-24H2,1-2H3;2*1H.
What are the key properties of 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide?
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 704.59 g/mol, XLogP of 1.50, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 11297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).