N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine

C50H69N — CID 170002519

IUPACN-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=CC1=CCCC(N(C(C=C)CCC(CCCC)c2cccc3c2=C(CC)[C@H](/C=C\C)CC=3)C(C)(C)C/C=C\C(C)C2=CC=CCC2)=C1C(=C)C
InChIInChI=1S/C50H69N/c1-11-16-25-42(46-30-20-29-43-33-32-41(23-12-2)45(15-5)49(43)46)34-35-44(14-4)51(47-31-21-28-39(13-3)48(47)37(6)7)50(9,10)36-22-24-38(8)40-26-18-17-19-27-40/h12-14,17-18,20,22-24,26,28-30,33,38,41-42,44H,3-4,6,11,15-16,19,21,25,27,31-32,34-36H2,1-2,5,7-10H3/b23-12-,24-22-/t38?,41-,42?,44?/m1/s1
InChIKeyPQXFHUMYVMRIIK-GBRZAGHYSA-N
MW684.11 g/mol
LogP12.91
Rot. Bonds19

About N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine

N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine (PubChem CID 170002519) has the molecular formula C50H69N and a molecular weight of 684.11 g/mol. Its IUPAC name is N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
PubChem CID170002519
Molecular FormulaC50H69N
Molecular Weight684.11 g/mol
Exact Mass683.54
IUPAC NameN-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=CC1=CCCC(N(C(C=C)CCC(CCCC)c2cccc3c2=C(CC)[C@H](/C=C\C)CC=3)C(C)(C)C/C=C\C(C)C2=CC=CCC2)=C1C(=C)C
InChIInChI=1S/C50H69N/c1-11-16-25-42(46-30-20-29-43-33-32-41(23-12-2)45(15-5)49(43)46)34-35-44(14-4)51(47-31-21-28-39(13-3)48(47)37(6)7)50(9,10)36-22-24-38(8)40-26-18-17-19-27-40/h12-14,17-18,20,22-24,26,28-30,33,38,41-42,44H,3-4,6,11,15-16,19,21,25,27,31-32,34-36H2,1-2,5,7-10H3/b23-12-,24-22-/t38?,41-,42?,44?/m1/s1
InChIKeyPQXFHUMYVMRIIK-GBRZAGHYSA-N
XLogP12.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.11
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine (CID 170002519) is N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine is C=CC1=CCCC(N(C(C=C)CCC(CCCC)c2cccc3c2=C(CC)[C@H](/C=C\C)CC=3)C(C)(C)C/C=C\C(C)C2=CC=CCC2)=C1C(=C)C.
What is the InChIKey of N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The InChIKey is PQXFHUMYVMRIIK-GBRZAGHYSA-N. The full InChI is InChI=1S/C50H69N/c1-11-16-25-42(46-30-20-29-43-33-32-41(23-12-2)45(15-5)49(43)46)34-35-44(14-4)51(47-31-21-28-39(13-3)48(47)37(6)7)50(9,10)36-22-24-38(8)40-26-18-17-19-27-40/h12-14,17-18,20,22-24,26,28-30,33,38,41-42,44H,3-4,6,11,15-16,19,21,25,27,31-32,34-36H2,1-2,5,7-10H3/b23-12-,24-22-/t38?,41-,42?,44?/m1/s1.
What are the key properties of N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine has a molecular weight of 684.11 g/mol, XLogP of 12.91, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 170002519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).