2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane

C21H30IN3 — CID 135177735

IUPAC2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane
SMILESC=C/C=C(\C=C\C1NC(I)NC(C/C=C\C=C/C)N1)C/C=C\C=C/C
InChIInChI=1S/C21H30IN3/c1-4-7-9-11-14-18(13-6-3)16-17-20-23-19(24-21(22)25-20)15-12-10-8-5-2/h4-13,16-17,19-21,23-25H,3,14-15H2,1-2H3/b7-4-,8-5-,11-9-,12-10-,17-16+,18-13-
InChIKeyBJLXHJHOCARTPW-QTWYBUCZSA-N
MW451.40 g/mol
LogP4.85
Rot. Bonds9

About 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane

2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane (PubChem CID 135177735) has the molecular formula C21H30IN3 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane.

Molecular Properties

Compound Name2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane
PubChem CID135177735
Molecular FormulaC21H30IN3
Molecular Weight451.40 g/mol
Exact Mass451.15
IUPAC Name2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane
SMILESC=C/C=C(\C=C\C1NC(I)NC(C/C=C\C=C/C)N1)C/C=C\C=C/C
InChIInChI=1S/C21H30IN3/c1-4-7-9-11-14-18(13-6-3)16-17-20-23-19(24-21(22)25-20)15-12-10-8-5-2/h4-13,16-17,19-21,23-25H,3,14-15H2,1-2H3/b7-4-,8-5-,11-9-,12-10-,17-16+,18-13-
InChIKeyBJLXHJHOCARTPW-QTWYBUCZSA-N
XLogP4.85
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane?
The IUPAC name of 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane (CID 135177735) is 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane.
What is the SMILES notation for 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane?
The canonical SMILES for 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane is C=C/C=C(\C=C\C1NC(I)NC(C/C=C\C=C/C)N1)C/C=C\C=C/C.
What is the InChIKey of 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane?
The InChIKey is BJLXHJHOCARTPW-QTWYBUCZSA-N. The full InChI is InChI=1S/C21H30IN3/c1-4-7-9-11-14-18(13-6-3)16-17-20-23-19(24-21(22)25-20)15-12-10-8-5-2/h4-13,16-17,19-21,23-25H,3,14-15H2,1-2H3/b7-4-,8-5-,11-9-,12-10-,17-16+,18-13-.
What are the key properties of 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane?
2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane has a molecular weight of 451.40 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-hexa-2,4-dienyl]-4-iodo-6-[(1E,3Z,5Z,7Z)-3-prop-2-enylidenenona-1,5,7-trienyl]-1,3,5-triazinane is sourced from PubChem (CID 135177735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).