N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide

C29H41Br2N7 — CID 90666554

IUPACN,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(-n3cnc4cncnc43)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C29H41N7.2BrH/c1-33(2)26-13-19-34(20-14-26)17-11-9-7-5-3-4-6-8-10-12-18-35-21-15-27(16-22-35)36-25-32-28-23-30-24-31-29(28)36;;/h13-16,19-25H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGWTCGNCTUJKEEN-UHFFFAOYSA-L
MW647.50 g/mol
LogP-0.93
Rot. Bonds15

About N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide

N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide (PubChem CID 90666554) has the molecular formula C29H41Br2N7 and a molecular weight of 647.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound NameN,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide
PubChem CID90666554
Molecular FormulaC29H41Br2N7
Molecular Weight647.50 g/mol
Exact Mass645.18
IUPAC NameN,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(-n3cnc4cncnc43)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C29H41N7.2BrH/c1-33(2)26-13-19-34(20-14-26)17-11-9-7-5-3-4-6-8-10-12-18-35-21-15-27(16-22-35)36-25-32-28-23-30-24-31-29(28)36;;/h13-16,19-25H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGWTCGNCTUJKEEN-UHFFFAOYSA-L
XLogP-0.93
TPSA54.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.50
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide?
The IUPAC name of N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide (CID 90666554) is N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide.
What is the SMILES notation for N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide?
The canonical SMILES for N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(-n3cnc4cncnc43)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide?
The InChIKey is GWTCGNCTUJKEEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41N7.2BrH/c1-33(2)26-13-19-34(20-14-26)17-11-9-7-5-3-4-6-8-10-12-18-35-21-15-27(16-22-35)36-25-32-28-23-30-24-31-29(28)36;;/h13-16,19-25H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide?
N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide has a molecular weight of 647.50 g/mol, XLogP of -0.93, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[12-(4-purin-9-ylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 90666554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).