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

C34H53N3 — CID 170021606

IUPAC(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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)N1CC[C@H](CC(C)C)C1)C(C)CC
InChIInChI=1S/C34H53N3/c1-11-26(7)32(17-16-31(12-2)37-19-18-29(23-37)20-24(3)4)36-34(22-28(9)30-14-13-15-30)33(35-10)21-27(8)25(5)6/h12,16-17,21-22,24,26,29H,5,11,13-15,18-20,23H2,1-4,6-10H3/b17-16-,27-21+,31-12+,34-22-,35-33+,36-32+/t26?,29-/m1/s1
InChIKeyMYQDKLRSOQYZCG-HMYVFCFFSA-N
MW503.82 g/mol
LogP9.28
Rot. Bonds12

About (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine (PubChem CID 170021606) has the molecular formula C34H53N3 and a molecular weight of 503.82 g/mol. Its IUPAC name is (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
PubChem CID170021606
Molecular FormulaC34H53N3
Molecular Weight503.82 g/mol
Exact Mass503.42
IUPAC Name(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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)N1CC[C@H](CC(C)C)C1)C(C)CC
InChIInChI=1S/C34H53N3/c1-11-26(7)32(17-16-31(12-2)37-19-18-29(23-37)20-24(3)4)36-34(22-28(9)30-14-13-15-30)33(35-10)21-27(8)25(5)6/h12,16-17,21-22,24,26,29H,5,11,13-15,18-20,23H2,1-4,6-10H3/b17-16-,27-21+,31-12+,34-22-,35-33+,36-32+/t26?,29-/m1/s1
InChIKeyMYQDKLRSOQYZCG-HMYVFCFFSA-N
XLogP9.28
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 59.28
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'}

Analyze (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine with MolForge

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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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine (CID 170021606) is (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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)N1CC[C@H](CC(C)C)C1)C(C)CC.
What is the InChIKey of (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine?
The InChIKey is MYQDKLRSOQYZCG-HMYVFCFFSA-N. The full InChI is InChI=1S/C34H53N3/c1-11-26(7)32(17-16-31(12-2)37-19-18-29(23-37)20-24(3)4)36-34(22-28(9)30-14-13-15-30)33(35-10)21-27(8)25(5)6/h12,16-17,21-22,24,26,29H,5,11,13-15,18-20,23H2,1-4,6-10H3/b17-16-,27-21+,31-12+,34-22-,35-33+,36-32+/t26?,29-/m1/s1.
What are the key properties of (3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine has a molecular weight of 503.82 g/mol, XLogP of 9.28, 12 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-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine is sourced from PubChem (CID 170021606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).