N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine

C22H31N3 — CID 135301394

IUPACN-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine
SMILESC=C(/N=C1\C(=C(C)C)N=CN1C(C)C)/C(=C/C)C1=CCC(C)C=C1C
InChIInChI=1S/C22H31N3/c1-9-19(20-11-10-16(6)12-17(20)7)18(8)24-22-21(14(2)3)23-13-25(22)15(4)5/h9,11-13,15-16H,8,10H2,1-7H3/b19-9-,24-22+
InChIKeyGQIHBSCTLIPWHV-QSLAXUHESA-N
MW337.51 g/mol
LogP5.80
Rot. Bonds4

About N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine

N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine (PubChem CID 135301394) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine.

Molecular Properties

Compound NameN-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine
PubChem CID135301394
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC NameN-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine
SMILESC=C(/N=C1\C(=C(C)C)N=CN1C(C)C)/C(=C/C)C1=CCC(C)C=C1C
InChIInChI=1S/C22H31N3/c1-9-19(20-11-10-16(6)12-17(20)7)18(8)24-22-21(14(2)3)23-13-25(22)15(4)5/h9,11-13,15-16H,8,10H2,1-7H3/b19-9-,24-22+
InChIKeyGQIHBSCTLIPWHV-QSLAXUHESA-N
XLogP5.80
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.80
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-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine?
The IUPAC name of N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine (CID 135301394) is N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine.
What is the SMILES notation for N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine?
The canonical SMILES for N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine is C=C(/N=C1\C(=C(C)C)N=CN1C(C)C)/C(=C/C)C1=CCC(C)C=C1C.
What is the InChIKey of N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine?
The InChIKey is GQIHBSCTLIPWHV-QSLAXUHESA-N. The full InChI is InChI=1S/C22H31N3/c1-9-19(20-11-10-16(6)12-17(20)7)18(8)24-22-21(14(2)3)23-13-25(22)15(4)5/h9,11-13,15-16H,8,10H2,1-7H3/b19-9-,24-22+.
What are the key properties of N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine?
N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine has a molecular weight of 337.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine is sourced from PubChem (CID 135301394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).