1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium

C28H39N2+ — CID 153384928

IUPAC1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
SMILESC=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C
InChIInChI=1S/C28H39N2/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11/h12-19H,1,4H2,2-3,5-11H3/q+1/b15-13-,23-14+
InChIKeyOOMJQNPGMFESJC-JHQIBEBNSA-N
MW403.63 g/mol
LogP6.94
Rot. Bonds5

About 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium

1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium (PubChem CID 153384928) has the molecular formula C28H39N2+ and a molecular weight of 403.63 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
PubChem CID153384928
Molecular FormulaC28H39N2+
Molecular Weight403.63 g/mol
Exact Mass403.31
IUPAC Name1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
SMILESC=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C
InChIInChI=1S/C28H39N2/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11/h12-19H,1,4H2,2-3,5-11H3/q+1/b15-13-,23-14+
InChIKeyOOMJQNPGMFESJC-JHQIBEBNSA-N
XLogP6.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The IUPAC name of 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium (CID 153384928) is 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium.
What is the SMILES notation for 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The canonical SMILES for 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium is C=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C.
What is the InChIKey of 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The InChIKey is OOMJQNPGMFESJC-JHQIBEBNSA-N. The full InChI is InChI=1S/C28H39N2/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11/h12-19H,1,4H2,2-3,5-11H3/q+1/b15-13-,23-14+.
What are the key properties of 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium has a molecular weight of 403.63 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium is sourced from PubChem (CID 153384928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).