(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine

C35H54N2 — CID 88933574

IUPAC(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine
SMILES[H]/N=C(/CCCC/C(=C/C=C)CCCC1=c2ccccc2=C(C(C=C)CCCCC)CC1)C(CC)CCN
InChIInChI=1S/C35H54N2/c1-5-9-10-19-29(7-3)33-25-24-31(32-21-12-13-22-34(32)33)20-15-18-28(16-6-2)17-11-14-23-35(37)30(8-4)26-27-36/h6-7,12-13,16,21-22,29-30,37H,2-3,5,8-11,14-15,17-20,23-27,36H2,1,4H3/b28-16-,37-35-
InChIKeyJMOIFLZMYYOCCL-XXYVIZAHSA-N
MW502.83 g/mol
LogP8.40
Rot. Bonds20

About (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine

(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine (PubChem CID 88933574) has the molecular formula C35H54N2 and a molecular weight of 502.83 g/mol. Its IUPAC name is (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine.

Molecular Properties

Compound Name(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine
PubChem CID88933574
Molecular FormulaC35H54N2
Molecular Weight502.83 g/mol
Exact Mass502.43
IUPAC Name(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine
SMILES[H]/N=C(/CCCC/C(=C/C=C)CCCC1=c2ccccc2=C(C(C=C)CCCCC)CC1)C(CC)CCN
InChIInChI=1S/C35H54N2/c1-5-9-10-19-29(7-3)33-25-24-31(32-21-12-13-22-34(32)33)20-15-18-28(16-6-2)17-11-14-23-35(37)30(8-4)26-27-36/h6-7,12-13,16,21-22,29-30,37H,2-3,5,8-11,14-15,17-20,23-27,36H2,1,4H3/b28-16-,37-35-
InChIKeyJMOIFLZMYYOCCL-XXYVIZAHSA-N
XLogP8.40
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine?
The IUPAC name of (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine (CID 88933574) is (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine.
What is the SMILES notation for (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine?
The canonical SMILES for (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine is [H]/N=C(/CCCC/C(=C/C=C)CCCC1=c2ccccc2=C(C(C=C)CCCCC)CC1)C(CC)CCN.
What is the InChIKey of (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine?
The InChIKey is JMOIFLZMYYOCCL-XXYVIZAHSA-N. The full InChI is InChI=1S/C35H54N2/c1-5-9-10-19-29(7-3)33-25-24-31(32-21-12-13-22-34(32)33)20-15-18-28(16-6-2)17-11-14-23-35(37)30(8-4)26-27-36/h6-7,12-13,16,21-22,29-30,37H,2-3,5,8-11,14-15,17-20,23-27,36H2,1,4H3/b28-16-,37-35-.
What are the key properties of (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine?
(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine has a molecular weight of 502.83 g/mol, XLogP of 8.40, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine is sourced from PubChem (CID 88933574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).