N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine

C48H89N — CID 121476979

IUPACN,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine
SMILESC=C(CC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC)C1CCC(N(C)C)CC1
InChIInChI=1S/C48H89N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(44-45(3)47-40-42-48(43-41-47)49(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,46-48H,3,6-13,15,17-19,24-44H2,1-2,4-5H3/b16-14-,22-20-,23-21-
InChIKeyYUZGZAGIVBHJPE-UQNIBARNSA-N
MW680.25 g/mol
LogP16.30
Rot. Bonds35

About N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine

N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine (PubChem CID 121476979) has the molecular formula C48H89N and a molecular weight of 680.25 g/mol. Its IUPAC name is N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine
PubChem CID121476979
Molecular FormulaC48H89N
Molecular Weight680.25 g/mol
Exact Mass679.70
IUPAC NameN,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine
SMILESC=C(CC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC)C1CCC(N(C)C)CC1
InChIInChI=1S/C48H89N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(44-45(3)47-40-42-48(43-41-47)49(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,46-48H,3,6-13,15,17-19,24-44H2,1-2,4-5H3/b16-14-,22-20-,23-21-
InChIKeyYUZGZAGIVBHJPE-UQNIBARNSA-N
XLogP16.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.25
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine?
The IUPAC name of N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine (CID 121476979) is N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine is C=C(CC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC)C1CCC(N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine?
The InChIKey is YUZGZAGIVBHJPE-UQNIBARNSA-N. The full InChI is InChI=1S/C48H89N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(44-45(3)47-40-42-48(43-41-47)49(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,46-48H,3,6-13,15,17-19,24-44H2,1-2,4-5H3/b16-14-,22-20-,23-21-.
What are the key properties of N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine?
N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine has a molecular weight of 680.25 g/mol, XLogP of 16.30, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(13Z,16Z)-4-[(Z)-octadec-9-enyl]docosa-1,13,16-trien-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 121476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).