ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine

C41H71N5 — CID 143334432

IUPACethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
SMILESC=CNCC/C(=C(/C=CC(C)C/C1=C/N/C=N\CCCCNCC(C(=C)C)N1)CC1C=C(CC)C(C=C)=CC1)C(C)C.CC.CC
InChIInChI=1S/C37H59N5.2C2H6/c1-9-32-17-15-31(23-33(32)10-2)24-34(36(28(4)5)18-21-38-11-3)16-14-30(8)22-35-25-41-27-40-20-13-12-19-39-26-37(42-35)29(6)7;2*1-2/h9,11,14,16-17,23,25,27-28,30-31,37-39,42H,1,3,6,10,12-13,15,18-22,24,26H2,2,4-5,7-8H3,(H,40,41);2*1-2H3/b16-14?,35-25-,36-34+;;
InChIKeyQRQBHPLMZOAYTH-PGUSBCERSA-N
MW634.05 g/mol
LogP9.93
Rot. Bonds14

About ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine

ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine (PubChem CID 143334432) has the molecular formula C41H71N5 and a molecular weight of 634.05 g/mol. Its IUPAC name is ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine.

Molecular Properties

Compound Nameethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
PubChem CID143334432
Molecular FormulaC41H71N5
Molecular Weight634.05 g/mol
Exact Mass633.57
IUPAC Nameethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
SMILESC=CNCC/C(=C(/C=CC(C)C/C1=C/N/C=N\CCCCNCC(C(=C)C)N1)CC1C=C(CC)C(C=C)=CC1)C(C)C.CC.CC
InChIInChI=1S/C37H59N5.2C2H6/c1-9-32-17-15-31(23-33(32)10-2)24-34(36(28(4)5)18-21-38-11-3)16-14-30(8)22-35-25-41-27-40-20-13-12-19-39-26-37(42-35)29(6)7;2*1-2/h9,11,14,16-17,23,25,27-28,30-31,37-39,42H,1,3,6,10,12-13,15,18-22,24,26H2,2,4-5,7-8H3,(H,40,41);2*1-2H3/b16-14?,35-25-,36-34+;;
InChIKeyQRQBHPLMZOAYTH-PGUSBCERSA-N
XLogP9.93
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.05
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine with MolForge

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Related Compounds

(Z)-4-ethyl-2-N-[1-[6-ethyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohexa-1,5-dien-1-yl]ethenyl]hept-5-ene-1,2-diamine
CID 126735538
2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine
CID 143342645
1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine
CID 145195948
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;ethane;propane
CID 168184633
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;propane
CID 168184906
(3E)-N-[(E)-but-1-enyl]-4-(3-methylbutan-2-yl)-3-[1-(3-methylpiperazin-1-yl)ethylidene]pyrrol-2-amine;ethane
CID 168185735
(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]pyrrol-2-amine;ethane
CID 168185837
1-[10-[2-(4-Propan-2-ylpiperazin-1-yl)prop-2-enyl]-1,3-diazacyclododeca-1,4,6-trien-5-yl]ethenamine
CID 173667488
N-[(2E)-4-[[[(2Z)-4-[(6Z,9E)-4,10-dimethyl-1,3-diazacycloundeca-1,6,9-trien-2-yl]-9-(methylideneamino)cyclonona-2,7-dien-1-yl]amino]methyl]penta-2,4-dien-2-yl]-N'-methylethanimidamide
CID 173805520
6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine
CID 174363673
(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
CID 143334433
N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide
CID 143588089

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine?
The IUPAC name of ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine (CID 143334432) is ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine.
What is the SMILES notation for ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine?
The canonical SMILES for ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine is C=CNCC/C(=C(/C=CC(C)C/C1=C/N/C=N\CCCCNCC(C(=C)C)N1)CC1C=C(CC)C(C=C)=CC1)C(C)C.CC.CC.
What is the InChIKey of ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine?
The InChIKey is QRQBHPLMZOAYTH-PGUSBCERSA-N. The full InChI is InChI=1S/C37H59N5.2C2H6/c1-9-32-17-15-31(23-33(32)10-2)24-34(36(28(4)5)18-21-38-11-3)16-14-30(8)22-35-25-41-27-40-20-13-12-19-39-26-37(42-35)29(6)7;2*1-2/h9,11,14,16-17,23,25,27-28,30-31,37-39,42H,1,3,6,10,12-13,15,18-22,24,26H2,2,4-5,7-8H3,(H,40,41);2*1-2H3/b16-14?,35-25-,36-34+;;.
What are the key properties of ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine?
ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine has a molecular weight of 634.05 g/mol, XLogP of 9.93, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine is sourced from PubChem (CID 143334432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).