1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine

C58H106Br2N4+2 — CID 88785403

IUPAC1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine
SMILESCCCCCCCCCCCCC(C)C(C)Nc1cc[n+](C(Br)C(C)CCCCCCCCCCC(C)C(Br)[n+]2ccc(NC(C)C(C)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C58H104Br2N4/c1-9-11-13-15-17-19-21-25-29-33-37-49(3)53(7)61-55-41-45-63(46-42-55)57(59)51(5)39-35-31-27-23-24-28-32-36-40-52(6)58(60)64-47-43-56(44-48-64)62-54(8)50(4)38-34-30-26-22-20-18-16-14-12-10-2/h41-54,57-58H,9-40H2,1-8H3/p+2
InChIKeyJXMRXOLXHSVKQG-UHFFFAOYSA-P
MW1019.32 g/mol
LogP19.42
Rot. Bonds43

About 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine

1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine (PubChem CID 88785403) has the molecular formula C58H106Br2N4+2 and a molecular weight of 1019.32 g/mol. Its IUPAC name is 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine
PubChem CID88785403
Molecular FormulaC58H106Br2N4+2
Molecular Weight1019.32 g/mol
Exact Mass1016.68
IUPAC Name1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine
SMILESCCCCCCCCCCCCC(C)C(C)Nc1cc[n+](C(Br)C(C)CCCCCCCCCCC(C)C(Br)[n+]2ccc(NC(C)C(C)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C58H104Br2N4/c1-9-11-13-15-17-19-21-25-29-33-37-49(3)53(7)61-55-41-45-63(46-42-55)57(59)51(5)39-35-31-27-23-24-28-32-36-40-52(6)58(60)64-47-43-56(44-48-64)62-54(8)50(4)38-34-30-26-22-20-18-16-14-12-10-2/h41-54,57-58H,9-40H2,1-8H3/p+2
InChIKeyJXMRXOLXHSVKQG-UHFFFAOYSA-P
XLogP19.42
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.32
LogP ≤ 519.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine with MolForge

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Related Compounds

N-[(2R,3R)-3-methylheptan-2-yl]aniline
CID 10646032
N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
CID 57163172
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
CID 57266967
N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine
CID 57132905
2-bromo-3-methylundecane
CID 63470862
4-methyl-1-octan-2-ylpyridin-1-ium
CID 152614919
N-(3-methylpentan-2-yl)-4-pentylaniline
CID 43103147
2,3-dimethylnonacosane
CID 71331945
8,9-dimethylhexacosane
CID 160651612
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619

Frequently Asked Questions

What is the IUPAC name of 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine?
The IUPAC name of 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine (CID 88785403) is 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine.
What is the SMILES notation for 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine?
The canonical SMILES for 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine is CCCCCCCCCCCCC(C)C(C)Nc1cc[n+](C(Br)C(C)CCCCCCCCCCC(C)C(Br)[n+]2ccc(NC(C)C(C)CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine?
The InChIKey is JXMRXOLXHSVKQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H104Br2N4/c1-9-11-13-15-17-19-21-25-29-33-37-49(3)53(7)61-55-41-45-63(46-42-55)57(59)51(5)39-35-31-27-23-24-28-32-36-40-52(6)58(60)64-47-43-56(44-48-64)62-54(8)50(4)38-34-30-26-22-20-18-16-14-12-10-2/h41-54,57-58H,9-40H2,1-8H3/p+2.
What are the key properties of 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine?
1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine has a molecular weight of 1019.32 g/mol, XLogP of 19.42, 43 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,14-dibromo-2,13-dimethyl-14-[4-(3-methylpentadecan-2-ylamino)pyridin-1-ium-1-yl]tetradecyl]-N-(3-methylpentadecan-2-yl)pyridin-1-ium-4-amine is sourced from PubChem (CID 88785403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).