2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine

C30H45N — CID 126546274

IUPAC2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine
SMILESC=C/C=C\CC1(C(=C)C)CC(C)=C(/C=C(\C=C)C(=C)NC(CC(C)C(C)C)C(=C)C)C1
InChIInChI=1S/C30H45N/c1-12-14-15-16-30(23(7)8)19-25(10)28(20-30)18-27(13-2)26(11)31-29(22(5)6)17-24(9)21(3)4/h12-15,18,21,24,29,31H,1-2,5,7,11,16-17,19-20H2,3-4,6,8-10H3/b15-14-,27-18+
InChIKeyWIOKVECOEKQNEN-NSMAEENOSA-N
MW419.70 g/mol
LogP8.63
Rot. Bonds13

About 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine

2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine (PubChem CID 126546274) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine.

Molecular Properties

Compound Name2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine
PubChem CID126546274
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine
SMILESC=C/C=C\CC1(C(=C)C)CC(C)=C(/C=C(\C=C)C(=C)NC(CC(C)C(C)C)C(=C)C)C1
InChIInChI=1S/C30H45N/c1-12-14-15-16-30(23(7)8)19-25(10)28(20-30)18-27(13-2)26(11)31-29(22(5)6)17-24(9)21(3)4/h12-15,18,21,24,29,31H,1-2,5,7,11,16-17,19-20H2,3-4,6,8-10H3/b15-14-,27-18+
InChIKeyWIOKVECOEKQNEN-NSMAEENOSA-N
XLogP8.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine?
The IUPAC name of 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine (CID 126546274) is 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine.
What is the SMILES notation for 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine?
The canonical SMILES for 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine is C=C/C=C\CC1(C(=C)C)CC(C)=C(/C=C(\C=C)C(=C)NC(CC(C)C(C)C)C(=C)C)C1.
What is the InChIKey of 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine?
The InChIKey is WIOKVECOEKQNEN-NSMAEENOSA-N. The full InChI is InChI=1S/C30H45N/c1-12-14-15-16-30(23(7)8)19-25(10)28(20-30)18-27(13-2)26(11)31-29(22(5)6)17-24(9)21(3)4/h12-15,18,21,24,29,31H,1-2,5,7,11,16-17,19-20H2,3-4,6,8-10H3/b15-14-,27-18+.
What are the key properties of 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine?
2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine has a molecular weight of 419.70 g/mol, XLogP of 8.63, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-N-[(3E)-3-[[2-methyl-4-[(2Z)-penta-2,4-dienyl]-4-prop-1-en-2-ylcyclopenten-1-yl]methylidene]penta-1,4-dien-2-yl]hept-1-en-3-amine is sourced from PubChem (CID 126546274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).