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

C31H49N3 — CID 123225076

IUPAC1-[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
SMILESC=C(N1CCNCC1)N1C(C=CCC(C=CC(C)C(C)C)CC)=CCC1C1=CC=C(CC)CC1
InChIInChI=1S/C31H49N3/c1-7-27(13-12-25(5)24(3)4)10-9-11-30-18-19-31(29-16-14-28(8-2)15-17-29)34(30)26(6)33-22-20-32-21-23-33/h9,11-14,16,18,24-25,27,31-32H,6-8,10,15,17,19-23H2,1-5H3
InChIKeyNAIZFDWUBSNTPC-UHFFFAOYSA-N
MW463.75 g/mol
LogP7.20
Rot. Bonds11

About 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

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 (PubChem CID 123225076) has the molecular formula C31H49N3 and a molecular weight of 463.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123225076
Molecular FormulaC31H49N3
Molecular Weight463.75 g/mol
Exact Mass463.39
IUPAC Name1-[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
SMILESC=C(N1CCNCC1)N1C(C=CCC(C=CC(C)C(C)C)CC)=CCC1C1=CC=C(CC)CC1
InChIInChI=1S/C31H49N3/c1-7-27(13-12-25(5)24(3)4)10-9-11-30-18-19-31(29-16-14-28(8-2)15-17-29)34(30)26(6)33-22-20-32-21-23-33/h9,11-14,16,18,24-25,27,31-32H,6-8,10,15,17,19-23H2,1-5H3
InChIKeyNAIZFDWUBSNTPC-UHFFFAOYSA-N
XLogP7.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
1-ethyl-4-hexyl-3-[4-(methylamino)piperidin-1-yl]-2H-pyridin-2-amine;hydrochloride
CID 69745813
1-ethyl-4-hexyl-3-[4-(methylamino)piperidin-1-yl]-2H-pyridin-2-amine
CID 69745814
6-[4-[Cyclohexa-1,3-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]cyclohexa-1,5-diene-1,3-diamine
CID 71019280
(6E,9aR)-5-ethenyl-6-ethylidene-1-propyl-2,3,4,4a,7,9-hexahydropyrrolo[3,4-g]quinolin-9a-amine
CID 89189652
(3Z)-1-[2-(cyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-6-methyl-N-(4-methylcyclohex-3-en-1-yl)-5,6,8,9,10,10a-hexahydro-2H-1-benzazocin-7-amine
CID 89531086
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
1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine
CID 130374478
12-Butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine
CID 138615286
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(N1CCNCC1)N1C(C=CCC(C=CC(C)C(C)C)CC)=CCC1C1=CC=C(CC)CC1.
What is the InChIKey of 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?
The InChIKey is NAIZFDWUBSNTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3/c1-7-27(13-12-25(5)24(3)4)10-9-11-30-18-19-31(29-16-14-28(8-2)15-17-29)34(30)26(6)33-22-20-32-21-23-33/h9,11-14,16,18,24-25,27,31-32H,6-8,10,15,17,19-23H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 463.75 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123225076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).