(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine

C32H46N4 — CID 123563522

IUPAC(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine
SMILESC=C(/C=C\C(=C)/C(C)=N/C(C)=C1\CCCN1C(=C)CC(C)C)C(=C)/N=C\C(=C)/C(C)=C/C/C(C)=N/C
InChIInChI=1S/C32H46N4/c1-22(2)20-28(8)36-19-13-14-32(36)31(11)35-30(10)25(5)16-15-24(4)29(9)34-21-26(6)23(3)17-18-27(7)33-12/h15-17,21-22H,4-6,8-9,13-14,18-20H2,1-3,7,10-12H3/b16-15-,23-17+,32-31+,33-27+,34-21+,35-30+
InChIKeyBKEXYKFFMJZZQT-PKWGMRQESA-N
MW486.75 g/mol
LogP8.57
Rot. Bonds13

About (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine

(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine (PubChem CID 123563522) has the molecular formula C32H46N4 and a molecular weight of 486.75 g/mol. Its IUPAC name is (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine.

Molecular Properties

Compound Name(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine
PubChem CID123563522
Molecular FormulaC32H46N4
Molecular Weight486.75 g/mol
Exact Mass486.37
IUPAC Name(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine
SMILESC=C(/C=C\C(=C)/C(C)=N/C(C)=C1\CCCN1C(=C)CC(C)C)C(=C)/N=C\C(=C)/C(C)=C/C/C(C)=N/C
InChIInChI=1S/C32H46N4/c1-22(2)20-28(8)36-19-13-14-32(36)31(11)35-30(10)25(5)16-15-24(4)29(9)34-21-26(6)23(3)17-18-27(7)33-12/h15-17,21-22H,4-6,8-9,13-14,18-20H2,1-3,7,10-12H3/b16-15-,23-17+,32-31+,33-27+,34-21+,35-30+
InChIKeyBKEXYKFFMJZZQT-PKWGMRQESA-N
XLogP8.57
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine with MolForge

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Related Compounds

Octaethylporphycene
CID 129735293
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,4-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340187
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,5-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340195
ethane;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 153384927
methane;1-methyl-2-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-4-[2-(1-methyl-2H-pyrrol-3-ylidene)ethylidene]pyrrolidine
CID 159928779
ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
CID 162362884
(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
(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
(3Z)-N,6-dimethyl-7-methylimino-N-[(3Z)-3-methylpenta-1,3-dien-2-yl]hepta-1,3-dien-4-amine
CID 174032640
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,4-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine
CID 144340188
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,5-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine
CID 144340196
(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
CID 162362885

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine?
The IUPAC name of (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine (CID 123563522) is (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine.
What is the SMILES notation for (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine?
The canonical SMILES for (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine is C=C(/C=C\C(=C)/C(C)=N/C(C)=C1\CCCN1C(=C)CC(C)C)C(=C)/N=C\C(=C)/C(C)=C/C/C(C)=N/C.
What is the InChIKey of (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine?
The InChIKey is BKEXYKFFMJZZQT-PKWGMRQESA-N. The full InChI is InChI=1S/C32H46N4/c1-22(2)20-28(8)36-19-13-14-32(36)31(11)35-30(10)25(5)16-15-24(4)29(9)34-21-26(6)23(3)17-18-27(7)33-12/h15-17,21-22H,4-6,8-9,13-14,18-20H2,1-3,7,10-12H3/b16-15-,23-17+,32-31+,33-27+,34-21+,35-30+.
What are the key properties of (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine?
(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine has a molecular weight of 486.75 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine is sourced from PubChem (CID 123563522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).