N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine

C37H64Br2N4+2 — CID 57163172

IUPACN-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
SMILESCCCCCCCCCCNc1cc[n+](C(Br)CCCCCC(Br)[n+]2ccc(NCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H62Br2N4/c1-3-5-7-9-11-13-15-20-28-40-34-24-30-42(31-25-34)36(38)22-18-17-19-23-37(39)43-32-26-35(27-33-43)41-29-21-16-14-12-10-8-6-4-2/h24-27,30-33,36-37H,3-23,28-29H2,1-2H3/p+2
InChIKeyVXIIGKFAUDWEKK-UHFFFAOYSA-P
MW724.76 g/mol
LogP11.80
Rot. Bonds28

About N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine

N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine (PubChem CID 57163172) has the molecular formula C37H64Br2N4+2 and a molecular weight of 724.76 g/mol. Its IUPAC name is N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
PubChem CID57163172
Molecular FormulaC37H64Br2N4+2
Molecular Weight724.76 g/mol
Exact Mass722.35
IUPAC NameN-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
SMILESCCCCCCCCCCNc1cc[n+](C(Br)CCCCCC(Br)[n+]2ccc(NCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H62Br2N4/c1-3-5-7-9-11-13-15-20-28-40-34-24-30-42(31-25-34)36(38)22-18-17-19-23-37(39)43-32-26-35(27-33-43)41-29-21-16-14-12-10-8-6-4-2/h24-27,30-33,36-37H,3-23,28-29H2,1-2H3/p+2
InChIKeyVXIIGKFAUDWEKK-UHFFFAOYSA-P
XLogP11.80
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 511.80
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'}

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Related Compounds

1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
CID 57266967
1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine
CID 57050606
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine
CID 57241565
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
CID 90091998
N-nonadecylaniline
CID 54509054
1-anilinoheptacosan-13-ol
CID 151401190
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
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
4-methyl-N-octylaniline
CID 11816856
N-heptylaniline;hydrate
CID 174886464
4-fluoro-N-heptylaniline
CID 43129312

Frequently Asked Questions

What is the IUPAC name of N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine?
The IUPAC name of N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine (CID 57163172) is N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine.
What is the SMILES notation for N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine?
The canonical SMILES for N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine is CCCCCCCCCCNc1cc[n+](C(Br)CCCCCC(Br)[n+]2ccc(NCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine?
The InChIKey is VXIIGKFAUDWEKK-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H62Br2N4/c1-3-5-7-9-11-13-15-20-28-40-34-24-30-42(31-25-34)36(38)22-18-17-19-23-37(39)43-32-26-35(27-33-43)41-29-21-16-14-12-10-8-6-4-2/h24-27,30-33,36-37H,3-23,28-29H2,1-2H3/p+2.
What are the key properties of N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine?
N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine has a molecular weight of 724.76 g/mol, XLogP of 11.80, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 57163172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).