(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine

C28H42N4 — CID 168936891

IUPAC(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCCNCC2)C=C/C1=C\CC
InChIInChI=1S/C28H42N4/c1-6-11-25-14-13-24(21-27(25)30-16-7-2)22-31-26(9-4)28(15-12-23(5)8-3)32-19-10-17-29-18-20-32/h7,9,11-16,21,29,31H,6,8,10,17-20,22H2,1-5H3/b16-7-,23-12+,25-11+,26-9+,28-15+,30-27+
InChIKeyGVWJDUPOGHTUEY-UQLKWJHRSA-N
MW434.67 g/mol
LogP5.82
Rot. Bonds9

About (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine

(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine (PubChem CID 168936891) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
PubChem CID168936891
Molecular FormulaC28H42N4
Molecular Weight434.67 g/mol
Exact Mass434.34
IUPAC Name(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCCNCC2)C=C/C1=C\CC
InChIInChI=1S/C28H42N4/c1-6-11-25-14-13-24(21-27(25)30-16-7-2)22-31-26(9-4)28(15-12-23(5)8-3)32-19-10-17-29-18-20-32/h7,9,11-16,21,29,31H,6,8,10,17-20,22H2,1-5H3/b16-7-,23-12+,25-11+,26-9+,28-15+,30-27+
InChIKeyGVWJDUPOGHTUEY-UQLKWJHRSA-N
XLogP5.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine with MolForge

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Related Compounds

N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine
CID 168936949
4-(1,4-diazepan-1-yl)-N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937117
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316
4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937399
(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine
CID 174097123
1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine
CID 176561477
(2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine
CID 176691442
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium
CID 88934169

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine (CID 168936891) is (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCCNCC2)C=C/C1=C\CC.
What is the InChIKey of (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The InChIKey is GVWJDUPOGHTUEY-UQLKWJHRSA-N. The full InChI is InChI=1S/C28H42N4/c1-6-11-25-14-13-24(21-27(25)30-16-7-2)22-31-26(9-4)28(15-12-23(5)8-3)32-19-10-17-29-18-20-32/h7,9,11-16,21,29,31H,6,8,10,17-20,22H2,1-5H3/b16-7-,23-12+,25-11+,26-9+,28-15+,30-27+.
What are the key properties of (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine has a molecular weight of 434.67 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine is sourced from PubChem (CID 168936891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).