(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine

C30H45N3 — CID 170021379

IUPAC(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCCC1)C(C)CC
InChIInChI=1S/C30H45N3/c1-9-23(5)28(17-16-27(10-2)33-18-11-12-19-33)32-30(21-25(7)26-14-13-15-26)29(31-8)20-24(6)22(3)4/h10,16-17,20-21,23H,3,9,11-15,18-19H2,1-2,4-8H3/b17-16-,24-20+,27-10+,30-21-,31-29+,32-28+
InChIKeyOUIWUSLVKMLCIR-DBKCQJPXSA-N
MW447.71 g/mol
LogP8.01
Rot. Bonds10

About (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine

(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine (PubChem CID 170021379) has the molecular formula C30H45N3 and a molecular weight of 447.71 g/mol. Its IUPAC name is (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine.

Molecular Properties

Compound Name(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
PubChem CID170021379
Molecular FormulaC30H45N3
Molecular Weight447.71 g/mol
Exact Mass447.36
IUPAC Name(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCCC1)C(C)CC
InChIInChI=1S/C30H45N3/c1-9-23(5)28(17-16-27(10-2)33-18-11-12-19-33)32-30(21-25(7)26-14-13-15-26)29(31-8)20-24(6)22(3)4/h10,16-17,20-21,23H,3,9,11-15,18-19H2,1-2,4-8H3/b17-16-,24-20+,27-10+,30-21-,31-29+,32-28+
InChIKeyOUIWUSLVKMLCIR-DBKCQJPXSA-N
XLogP8.01
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine?
The IUPAC name of (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine (CID 170021379) is (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine.
What is the SMILES notation for (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine?
The canonical SMILES for (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine is C=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCCC1)C(C)CC.
What is the InChIKey of (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine?
The InChIKey is OUIWUSLVKMLCIR-DBKCQJPXSA-N. The full InChI is InChI=1S/C30H45N3/c1-9-23(5)28(17-16-27(10-2)33-18-11-12-19-33)32-30(21-25(7)26-14-13-15-26)29(31-8)20-24(6)22(3)4/h10,16-17,20-21,23H,3,9,11-15,18-19H2,1-2,4-8H3/b17-16-,24-20+,27-10+,30-21-,31-29+,32-28+.
What are the key properties of (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine?
(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine has a molecular weight of 447.71 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine is sourced from PubChem (CID 170021379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).