N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine

C41H53N3 — CID 88933640

IUPACN-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine
SMILESC/C(C1=CC=C(C2C=NCC2)CC1)=C1/C=CCC/C1=C(/CNC1C=CC2C=CCCC2C1)C1=CC=C(CCC/C=C\N)CC1
InChIInChI=1S/C41H53N3/c1-30(32-18-20-34(21-19-32)37-24-26-43-28-37)39-12-6-7-13-40(39)41(35-16-14-31(15-17-35)9-3-2-8-25-42)29-44-38-23-22-33-10-4-5-11-36(33)27-38/h4,6,8,10,12,14,16,18,20,22-23,25,28,33,36-38,44H,2-3,5,7,9,11,13,15,17,19,21,24,26-27,29,42H2,1H3/b25-8-,39-30+,41-40+
InChIKeyBBXREYHBHHHNPH-ZPRKXQSFSA-N
MW587.90 g/mol
LogP9.48
Rot. Bonds10

About N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine

N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine (PubChem CID 88933640) has the molecular formula C41H53N3 and a molecular weight of 587.90 g/mol. Its IUPAC name is N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine
PubChem CID88933640
Molecular FormulaC41H53N3
Molecular Weight587.90 g/mol
Exact Mass587.42
IUPAC NameN-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine
SMILESC/C(C1=CC=C(C2C=NCC2)CC1)=C1/C=CCC/C1=C(/CNC1C=CC2C=CCCC2C1)C1=CC=C(CCC/C=C\N)CC1
InChIInChI=1S/C41H53N3/c1-30(32-18-20-34(21-19-32)37-24-26-43-28-37)39-12-6-7-13-40(39)41(35-16-14-31(15-17-35)9-3-2-8-25-42)29-44-38-23-22-33-10-4-5-11-36(33)27-38/h4,6,8,10,12,14,16,18,20,22-23,25,28,33,36-38,44H,2-3,5,7,9,11,13,15,17,19,21,24,26-27,29,42H2,1H3/b25-8-,39-30+,41-40+
InChIKeyBBXREYHBHHHNPH-ZPRKXQSFSA-N
XLogP9.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine (CID 88933640) is N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine is C/C(C1=CC=C(C2C=NCC2)CC1)=C1/C=CCC/C1=C(/CNC1C=CC2C=CCCC2C1)C1=CC=C(CCC/C=C\N)CC1.
What is the InChIKey of N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine?
The InChIKey is BBXREYHBHHHNPH-ZPRKXQSFSA-N. The full InChI is InChI=1S/C41H53N3/c1-30(32-18-20-34(21-19-32)37-24-26-43-28-37)39-12-6-7-13-40(39)41(35-16-14-31(15-17-35)9-3-2-8-25-42)29-44-38-23-22-33-10-4-5-11-36(33)27-38/h4,6,8,10,12,14,16,18,20,22-23,25,28,33,36-38,44H,2-3,5,7,9,11,13,15,17,19,21,24,26-27,29,42H2,1H3/b25-8-,39-30+,41-40+.
What are the key properties of N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine?
N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine has a molecular weight of 587.90 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 88933640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).