N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine

C21H26N2 — CID 143721792

IUPACN-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine
SMILESC=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C
InChIInChI=1S/C21H26N2/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20/h7,9-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,21-18+,23-19+
InChIKeyCSVKRUUXWCBULB-VEEBNFGNSA-N
MW306.45 g/mol
LogP5.54
Rot. Bonds6

About N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine

N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine (PubChem CID 143721792) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine.

Molecular Properties

Compound NameN-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine
PubChem CID143721792
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC NameN-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine
SMILESC=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C
InChIInChI=1S/C21H26N2/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20/h7,9-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,21-18+,23-19+
InChIKeyCSVKRUUXWCBULB-VEEBNFGNSA-N
XLogP5.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine?
The IUPAC name of N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine (CID 143721792) is N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine.
What is the SMILES notation for N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine?
The canonical SMILES for N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine is C=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C.
What is the InChIKey of N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine?
The InChIKey is CSVKRUUXWCBULB-VEEBNFGNSA-N. The full InChI is InChI=1S/C21H26N2/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20/h7,9-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,21-18+,23-19+.
What are the key properties of N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine?
N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine has a molecular weight of 306.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine is sourced from PubChem (CID 143721792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).