1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine

C26H42N4 — CID 18940791

IUPAC1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine
SMILES[H]/N=c1\c(C)c(C)ccn1CCCCCCCCCCCCn1ccc(C)c(C)/c1=N\[H]
InChIInChI=1S/C26H42N4/c1-21-15-19-29(25(27)23(21)3)17-13-11-9-7-5-6-8-10-12-14-18-30-20-16-22(2)24(4)26(30)28/h15-16,19-20,27-28H,5-14,17-18H2,1-4H3/b27-25+,28-26+
InChIKeyUDHVCTBENUSZAC-NBHCHVEOSA-N
MW410.65 g/mol
LogP6.08
Rot. Bonds13

About 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine

1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine (PubChem CID 18940791) has the molecular formula C26H42N4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine.

Molecular Properties

Compound Name1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine
PubChem CID18940791
Molecular FormulaC26H42N4
Molecular Weight410.65 g/mol
Exact Mass410.34
IUPAC Name1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine
SMILES[H]/N=c1\c(C)c(C)ccn1CCCCCCCCCCCCn1ccc(C)c(C)/c1=N\[H]
InChIInChI=1S/C26H42N4/c1-21-15-19-29(25(27)23(21)3)17-13-11-9-7-5-6-8-10-12-14-18-30-20-16-22(2)24(4)26(30)28/h15-16,19-20,27-28H,5-14,17-18H2,1-4H3/b27-25+,28-26+
InChIKeyUDHVCTBENUSZAC-NBHCHVEOSA-N
XLogP6.08
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine?
The IUPAC name of 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine (CID 18940791) is 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine.
What is the SMILES notation for 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine?
The canonical SMILES for 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine is [H]/N=c1\c(C)c(C)ccn1CCCCCCCCCCCCn1ccc(C)c(C)/c1=N\[H].
What is the InChIKey of 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine?
The InChIKey is UDHVCTBENUSZAC-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H42N4/c1-21-15-19-29(25(27)23(21)3)17-13-11-9-7-5-6-8-10-12-14-18-30-20-16-22(2)24(4)26(30)28/h15-16,19-20,27-28H,5-14,17-18H2,1-4H3/b27-25+,28-26+.
What are the key properties of 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine?
1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine has a molecular weight of 410.65 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-imino-3,4-dimethyl-1-pyridinyl)dodecyl]-3,4-dimethylpyridin-2-imine is sourced from PubChem (CID 18940791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).