(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine

C33H44N2 — CID 67951515

IUPAC(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine
SMILESCC(C/C=C(/CCCCCN)CNc1ccccc1)C1=C2C=CC=CC2C(C2=CCCC=C2)CC1
InChIInChI=1S/C33H44N2/c1-26(20-21-27(13-5-4-12-24-34)25-35-29-16-8-3-9-17-29)30-22-23-31(28-14-6-2-7-15-28)33-19-11-10-18-32(30)33/h3,6,8-11,14-19,21,26,31,33,35H,2,4-5,7,12-13,20,22-25,34H2,1H3/b27-21-
InChIKeyFBMAQLLPSVJIEK-MEFGMAGPSA-N
MW468.73 g/mol
LogP8.30
Rot. Bonds12

About (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine

(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine (PubChem CID 67951515) has the molecular formula C33H44N2 and a molecular weight of 468.73 g/mol. Its IUPAC name is (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine.

Molecular Properties

Compound Name(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine
PubChem CID67951515
Molecular FormulaC33H44N2
Molecular Weight468.73 g/mol
Exact Mass468.35
IUPAC Name(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine
SMILESCC(C/C=C(/CCCCCN)CNc1ccccc1)C1=C2C=CC=CC2C(C2=CCCC=C2)CC1
InChIInChI=1S/C33H44N2/c1-26(20-21-27(13-5-4-12-24-34)25-35-29-16-8-3-9-17-29)30-22-23-31(28-14-6-2-7-15-28)33-19-11-10-18-32(30)33/h3,6,8-11,14-19,21,26,31,33,35H,2,4-5,7,12-13,20,22-25,34H2,1H3/b27-21-
InChIKeyFBMAQLLPSVJIEK-MEFGMAGPSA-N
XLogP8.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine?
The IUPAC name of (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine (CID 67951515) is (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine.
What is the SMILES notation for (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine?
The canonical SMILES for (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine is CC(C/C=C(/CCCCCN)CNc1ccccc1)C1=C2C=CC=CC2C(C2=CCCC=C2)CC1.
What is the InChIKey of (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine?
The InChIKey is FBMAQLLPSVJIEK-MEFGMAGPSA-N. The full InChI is InChI=1S/C33H44N2/c1-26(20-21-27(13-5-4-12-24-34)25-35-29-16-8-3-9-17-29)30-22-23-31(28-14-6-2-7-15-28)33-19-11-10-18-32(30)33/h3,6,8-11,14-19,21,26,31,33,35H,2,4-5,7,12-13,20,22-25,34H2,1H3/b27-21-.
What are the key properties of (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine?
(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine has a molecular weight of 468.73 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine is sourced from PubChem (CID 67951515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).