1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine

C33H53N — CID 143036833

IUPAC1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine
SMILESC=C/C(=C\C=C/C)CC/C(=C/C=C(\C=C)C(CN1CCCCC1)C1(C)CCCCCC1)C(C)C
InChIInChI=1S/C33H53N/c1-7-10-18-29(8-2)19-20-31(28(4)5)22-21-30(9-3)32(27-34-25-16-13-17-26-34)33(6)23-14-11-12-15-24-33/h7-10,18,21-22,28,32H,2-3,11-17,19-20,23-27H2,1,4-6H3/b10-7-,29-18+,30-21+,31-22-
InChIKeyNLLRMOSHAJUWMY-SIUPKBADSA-N
MW463.79 g/mol
LogP9.61
Rot. Bonds12

About 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine

1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine (PubChem CID 143036833) has the molecular formula C33H53N and a molecular weight of 463.79 g/mol. Its IUPAC name is 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine.

Molecular Properties

Compound Name1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine
PubChem CID143036833
Molecular FormulaC33H53N
Molecular Weight463.79 g/mol
Exact Mass463.42
IUPAC Name1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine
SMILESC=C/C(=C\C=C/C)CC/C(=C/C=C(\C=C)C(CN1CCCCC1)C1(C)CCCCCC1)C(C)C
InChIInChI=1S/C33H53N/c1-7-10-18-29(8-2)19-20-31(28(4)5)22-21-30(9-3)32(27-34-25-16-13-17-26-34)33(6)23-14-11-12-15-24-33/h7-10,18,21-22,28,32H,2-3,11-17,19-20,23-27H2,1,4-6H3/b10-7-,29-18+,30-21+,31-22-
InChIKeyNLLRMOSHAJUWMY-SIUPKBADSA-N
XLogP9.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine?
The IUPAC name of 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine (CID 143036833) is 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine.
What is the SMILES notation for 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine?
The canonical SMILES for 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine is C=C/C(=C\C=C/C)CC/C(=C/C=C(\C=C)C(CN1CCCCC1)C1(C)CCCCCC1)C(C)C.
What is the InChIKey of 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine?
The InChIKey is NLLRMOSHAJUWMY-SIUPKBADSA-N. The full InChI is InChI=1S/C33H53N/c1-7-10-18-29(8-2)19-20-31(28(4)5)22-21-30(9-3)32(27-34-25-16-13-17-26-34)33(6)23-14-11-12-15-24-33/h7-10,18,21-22,28,32H,2-3,11-17,19-20,23-27H2,1,4-6H3/b10-7-,29-18+,30-21+,31-22-.
What are the key properties of 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine?
1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine has a molecular weight of 463.79 g/mol, XLogP of 9.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine is sourced from PubChem (CID 143036833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).