(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine

C45H69N3 — CID 67951435

IUPAC(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine
SMILESCC(CCC(/C(=C/N)CCCCCCCCN)C(C)Nc1ccccc1)C1C=CC(C2C=CCC(C3=CCCCC3)C2)C2C=CCCC12
InChIInChI=1S/C45H69N3/c1-34(27-28-42(35(2)48-40-23-12-8-13-24-40)39(33-47)20-9-5-3-4-6-16-31-46)41-29-30-43(45-26-15-14-25-44(41)45)38-22-17-21-37(32-38)36-18-10-7-11-19-36/h8,12-13,15,17-18,22-24,26,29-30,33-35,37-38,41-45,48H,3-7,9-11,14,16,19-21,25,27-28,31-32,46-47H2,1-2H3/b39-33+
InChIKeyKYHSGZWSQOUTMX-YQOUJOJOSA-N
MW652.07 g/mol
LogP11.52
Rot. Bonds18

About (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine

(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine (PubChem CID 67951435) has the molecular formula C45H69N3 and a molecular weight of 652.07 g/mol. Its IUPAC name is (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine.

Molecular Properties

Compound Name(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine
PubChem CID67951435
Molecular FormulaC45H69N3
Molecular Weight652.07 g/mol
Exact Mass651.55
IUPAC Name(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine
SMILESCC(CCC(/C(=C/N)CCCCCCCCN)C(C)Nc1ccccc1)C1C=CC(C2C=CCC(C3=CCCCC3)C2)C2C=CCCC12
InChIInChI=1S/C45H69N3/c1-34(27-28-42(35(2)48-40-23-12-8-13-24-40)39(33-47)20-9-5-3-4-6-16-31-46)41-29-30-43(45-26-15-14-25-44(41)45)38-22-17-21-37(32-38)36-18-10-7-11-19-36/h8,12-13,15,17-18,22-24,26,29-30,33-35,37-38,41-45,48H,3-7,9-11,14,16,19-21,25,27-28,31-32,46-47H2,1-2H3/b39-33+
InChIKeyKYHSGZWSQOUTMX-YQOUJOJOSA-N
XLogP11.52
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.07
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine?
The IUPAC name of (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine (CID 67951435) is (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine.
What is the SMILES notation for (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine?
The canonical SMILES for (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine is CC(CCC(/C(=C/N)CCCCCCCCN)C(C)Nc1ccccc1)C1C=CC(C2C=CCC(C3=CCCCC3)C2)C2C=CCCC12.
What is the InChIKey of (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine?
The InChIKey is KYHSGZWSQOUTMX-YQOUJOJOSA-N. The full InChI is InChI=1S/C45H69N3/c1-34(27-28-42(35(2)48-40-23-12-8-13-24-40)39(33-47)20-9-5-3-4-6-16-31-46)41-29-30-43(45-26-15-14-25-44(41)45)38-22-17-21-37(32-38)36-18-10-7-11-19-36/h8,12-13,15,17-18,22-24,26,29-30,33-35,37-38,41-45,48H,3-7,9-11,14,16,19-21,25,27-28,31-32,46-47H2,1-2H3/b39-33+.
What are the key properties of (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine?
(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine has a molecular weight of 652.07 g/mol, XLogP of 11.52, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine is sourced from PubChem (CID 67951435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).