9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine

C24H38N7+ — CID 90666557

IUPAC9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine
SMILESCN(C)c1cc[n+](CCCCCCCCCCCCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C24H38N7/c1-29(2)21-13-17-30(18-14-21)15-11-9-7-5-3-4-6-8-10-12-16-31-20-28-22-23(25)26-19-27-24(22)31/h13-14,17-20H,3-12,15-16H2,1-2H3,(H2,25,26,27)/q+1
InChIKeySYVXAVYPSYVQBO-UHFFFAOYSA-N
MW424.62 g/mol
LogP4.36
Rot. Bonds14

About 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine

9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine (PubChem CID 90666557) has the molecular formula C24H38N7+ and a molecular weight of 424.62 g/mol. Its IUPAC name is 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine.

Molecular Properties

Compound Name9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine
PubChem CID90666557
Molecular FormulaC24H38N7+
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine
SMILESCN(C)c1cc[n+](CCCCCCCCCCCCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C24H38N7/c1-29(2)21-13-17-30(18-14-21)15-11-9-7-5-3-4-6-8-10-12-16-31-20-28-22-23(25)26-19-27-24(22)31/h13-14,17-20H,3-12,15-16H2,1-2H3,(H2,25,26,27)/q+1
InChIKeySYVXAVYPSYVQBO-UHFFFAOYSA-N
XLogP4.36
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-nonylpurin-6-amine
CID 3816519
9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57391753
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
9-[2-[methoxy(methyl)amino]ethyl]purin-6-amine;hydrochloride
CID 88596334
9-(6-anilinohexyl)purin-6-amine
CID 67346454
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
9-[3-[cyclopropylmethyl(methyl)amino]propyl]purin-6-amine
CID 62897430
9-pent-4-ynylpurin-6-amine
CID 91098853
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562

Frequently Asked Questions

What is the IUPAC name of 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine?
The IUPAC name of 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine (CID 90666557) is 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine.
What is the SMILES notation for 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine?
The canonical SMILES for 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine is CN(C)c1cc[n+](CCCCCCCCCCCCn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine?
The InChIKey is SYVXAVYPSYVQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N7/c1-29(2)21-13-17-30(18-14-21)15-11-9-7-5-3-4-6-8-10-12-16-31-20-28-22-23(25)26-19-27-24(22)31/h13-14,17-20H,3-12,15-16H2,1-2H3,(H2,25,26,27)/q+1.
What are the key properties of 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine?
9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine has a molecular weight of 424.62 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[12-[4-(dimethylamino)pyridin-1-ium-1-yl]dodecyl]purin-6-amine is sourced from PubChem (CID 90666557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).