(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane

C28H46N4 — CID 142855679

IUPAC(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane
SMILESC=C(NCN1CCC(CCC2=CC=CCC=C2)CC1)/C(NC/C=C\C=C/C)=C(\C)N.CC
InChIInChI=1S/C26H40N4.C2H6/c1-4-5-6-11-18-28-26(22(2)27)23(3)29-21-30-19-16-25(17-20-30)15-14-24-12-9-7-8-10-13-24;1-2/h4-7,9-13,25,28-29H,3,8,14-21,27H2,1-2H3;1-2H3/b5-4-,11-6-,26-22-;
InChIKeyPWRITZYIRGUINZ-QBWSULPWSA-N
MW438.70 g/mol
LogP5.92
Rot. Bonds11

About (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane

(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane (PubChem CID 142855679) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane.

Molecular Properties

Compound Name(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane
PubChem CID142855679
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC Name(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane
SMILESC=C(NCN1CCC(CCC2=CC=CCC=C2)CC1)/C(NC/C=C\C=C/C)=C(\C)N.CC
InChIInChI=1S/C26H40N4.C2H6/c1-4-5-6-11-18-28-26(22(2)27)23(3)29-21-30-19-16-25(17-20-30)15-14-24-12-9-7-8-10-13-24;1-2/h4-7,9-13,25,28-29H,3,8,14-21,27H2,1-2H3;1-2H3/b5-4-,11-6-,26-22-;
InChIKeyPWRITZYIRGUINZ-QBWSULPWSA-N
XLogP5.92
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-1-[2-amino-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-4-yl]piperidin-3-yl]azanium
CID 156732508
4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine
CID 156732509
N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
CID 16076829
1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine
CID 70253915
3,9-Bis(prop-2-enyl)-1,2,9a,9b-tetrahydroperimidine
CID 89636944
N,1-dimethyl-N-[(4E,6E)-7-piperidin-4-ylnona-4,6,8-trien-4-yl]-2,3,4,5-tetrahydroimidazo[4,5-c]pyridin-6-amine
CID 89748414
11-Ethyl-2-piperazin-1-yl-3-prop-1-en-2-yl-4-prop-2-enylidene-3-azabicyclo[6.5.0]trideca-1,6,7-triene
CID 91585357
1-[1-[2-(4-Ethylcyclohexa-1,3-dien-1-yl)-5-(4-ethyl-7,8-dimethylnona-1,5-dienyl)-2,3-dihydropyrrol-1-yl]ethenyl]piperazine
CID 123225076
1-(6-Ethyl-8-methyl-4-methylideneundeca-2,6,10-trien-3-yl)piperazine
CID 123511632
2-N-[1-[[5-(6-aminocyclohexa-2,4-dien-1-yl)-4-methylcyclohexa-2,4-dien-1-yl]-(6-methylcyclohexa-2,4-dien-1-yl)amino]ethyl]cyclohexa-3,5-diene-1,2-diamine
CID 129109457
N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine
CID 129208629
2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 130216285

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane?
The IUPAC name of (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane (CID 142855679) is (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane.
What is the SMILES notation for (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane?
The canonical SMILES for (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane is C=C(NCN1CCC(CCC2=CC=CCC=C2)CC1)/C(NC/C=C\C=C/C)=C(\C)N.CC.
What is the InChIKey of (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane?
The InChIKey is PWRITZYIRGUINZ-QBWSULPWSA-N. The full InChI is InChI=1S/C26H40N4.C2H6/c1-4-5-6-11-18-28-26(22(2)27)23(3)29-21-30-19-16-25(17-20-30)15-14-24-12-9-7-8-10-13-24;1-2/h4-7,9-13,25,28-29H,3,8,14-21,27H2,1-2H3;1-2H3/b5-4-,11-6-,26-22-;.
What are the key properties of (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane?
(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane has a molecular weight of 438.70 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane is sourced from PubChem (CID 142855679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).