(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine

C41H59N3 — CID 88933657

IUPAC(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine
SMILESCCC(C)CC(/C=C/C=C(CN)/C(=C/C=C(\C)C1=C2C(=C(C3C=CC=CN3)CC1)CCCC2C)CNC1=CC=CCC1)CC
InChIInChI=1S/C41H59N3/c1-6-30(3)27-33(7-2)16-14-17-34(28-42)35(29-44-36-18-9-8-10-19-36)23-22-31(4)37-24-25-38(40-21-11-12-26-43-40)39-20-13-15-32(5)41(37)39/h8-9,11-12,14,16-18,21-23,26,30,32-33,40,43-44H,6-7,10,13,15,19-20,24-25,27-29,42H2,1-5H3/b16-14+,31-22+,34-17+,35-23+
InChIKeyZXHDOEMICTVHFA-GNTUEJKSSA-N
MW593.94 g/mol
LogP9.84
Rot. Bonds14

About (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine

(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine (PubChem CID 88933657) has the molecular formula C41H59N3 and a molecular weight of 593.94 g/mol. Its IUPAC name is (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine.

Molecular Properties

Compound Name(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine
PubChem CID88933657
Molecular FormulaC41H59N3
Molecular Weight593.94 g/mol
Exact Mass593.47
IUPAC Name(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine
SMILESCCC(C)CC(/C=C/C=C(CN)/C(=C/C=C(\C)C1=C2C(=C(C3C=CC=CN3)CC1)CCCC2C)CNC1=CC=CCC1)CC
InChIInChI=1S/C41H59N3/c1-6-30(3)27-33(7-2)16-14-17-34(28-42)35(29-44-36-18-9-8-10-19-36)23-22-31(4)37-24-25-38(40-21-11-12-26-43-40)39-20-13-15-32(5)41(37)39/h8-9,11-12,14,16-18,21-23,26,30,32-33,40,43-44H,6-7,10,13,15,19-20,24-25,27-29,42H2,1-5H3/b16-14+,31-22+,34-17+,35-23+
InChIKeyZXHDOEMICTVHFA-GNTUEJKSSA-N
XLogP9.84
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.94
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine with MolForge

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Related Compounds

N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
CID 166648067
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine
CID 175613106
n-Butyloctahydro-acridine
CID 129690727
2-Methyl-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine
CID 19934858
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505365
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368
6-Pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
CID 54510107
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
CID 58121857
1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine
CID 59524001
N-(1,2,7,8-tetrahydronaphthalen-2-yl)-4,4a-dihydronaphthalen-1-amine
CID 59524011
2,3,4,4a,9a,9b,10,11,12,13-decahydro-1H-pyrido[1,2-f]phenanthridin-8-amine
CID 66674003

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine?
The IUPAC name of (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine (CID 88933657) is (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine.
What is the SMILES notation for (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine?
The canonical SMILES for (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine is CCC(C)CC(/C=C/C=C(CN)/C(=C/C=C(\C)C1=C2C(=C(C3C=CC=CN3)CC1)CCCC2C)CNC1=CC=CCC1)CC.
What is the InChIKey of (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine?
The InChIKey is ZXHDOEMICTVHFA-GNTUEJKSSA-N. The full InChI is InChI=1S/C41H59N3/c1-6-30(3)27-33(7-2)16-14-17-34(28-42)35(29-44-36-18-9-8-10-19-36)23-22-31(4)37-24-25-38(40-21-11-12-26-43-40)39-20-13-15-32(5)41(37)39/h8-9,11-12,14,16-18,21-23,26,30,32-33,40,43-44H,6-7,10,13,15,19-20,24-25,27-29,42H2,1-5H3/b16-14+,31-22+,34-17+,35-23+.
What are the key properties of (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine?
(2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine has a molecular weight of 593.94 g/mol, XLogP of 9.84, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-N'-cyclohexa-1,3-dien-1-yl-3-[(E)-3-[4-(1,2-dihydropyridin-2-yl)-8-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]but-2-enylidene]-2-[(E)-4-ethyl-6-methyloct-2-enylidene]butane-1,4-diamine is sourced from PubChem (CID 88933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).