N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine

C28H43N — CID 137466655

IUPACN-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine
SMILESC=C(/C=C(\C=C(/C)CC)CCCC1CC(=C)C(CC(=C)N=C(C)C)=C(C)C1)CC
InChIInChI=1S/C28H43N/c1-10-21(5)15-26(16-22(6)11-2)13-12-14-27-17-23(7)28(24(8)18-27)19-25(9)29-20(3)4/h15-16,27H,5,7,9-14,17-19H2,1-4,6,8H3/b22-16+,26-15-
InChIKeyKPKXWSSGFFPGBF-NVFJCNJUSA-N
MW393.66 g/mol
LogP9.07
Rot. Bonds11

About N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine

N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine (PubChem CID 137466655) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine
PubChem CID137466655
Molecular FormulaC28H43N
Molecular Weight393.66 g/mol
Exact Mass393.34
IUPAC NameN-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine
SMILESC=C(/C=C(\C=C(/C)CC)CCCC1CC(=C)C(CC(=C)N=C(C)C)=C(C)C1)CC
InChIInChI=1S/C28H43N/c1-10-21(5)15-26(16-22(6)11-2)13-12-14-27-17-23(7)28(24(8)18-27)19-25(9)29-20(3)4/h15-16,27H,5,7,9-14,17-19H2,1-4,6,8H3/b22-16+,26-15-
InChIKeyKPKXWSSGFFPGBF-NVFJCNJUSA-N
XLogP9.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine?
The IUPAC name of N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine (CID 137466655) is N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine.
What is the SMILES notation for N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine?
The canonical SMILES for N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine is C=C(/C=C(\C=C(/C)CC)CCCC1CC(=C)C(CC(=C)N=C(C)C)=C(C)C1)CC.
What is the InChIKey of N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine?
The InChIKey is KPKXWSSGFFPGBF-NVFJCNJUSA-N. The full InChI is InChI=1S/C28H43N/c1-10-21(5)15-26(16-22(6)11-2)13-12-14-27-17-23(7)28(24(8)18-27)19-25(9)29-20(3)4/h15-16,27H,5,7,9-14,17-19H2,1-4,6,8H3/b22-16+,26-15-.
What are the key properties of N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine?
N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine has a molecular weight of 393.66 g/mol, XLogP of 9.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine is sourced from PubChem (CID 137466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).