1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine

C72H135N — CID 87114681

IUPAC1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCN(C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1)C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1
InChIInChI=1S/C72H135N/c1-6-11-16-21-26-29-30-31-32-33-34-35-36-37-38-39-40-45-50-55-68-73(71(62-53-48-43-27-22-17-12-7-2)64-58-69(59-65-71)56-51-46-41-24-19-14-9-4)72(63-54-49-44-28-23-18-13-8-3)66-60-70(61-67-72)57-52-47-42-25-20-15-10-5/h58-61,64,66H,6-57,62-63,65,67-68H2,1-5H3
InChIKeyRPPSSOPVMKKZAO-UHFFFAOYSA-N
MW1014.88 g/mol
LogP25.70
Rot. Bonds57

About 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine

1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine (PubChem CID 87114681) has the molecular formula C72H135N and a molecular weight of 1014.88 g/mol. Its IUPAC name is 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine
PubChem CID87114681
Molecular FormulaC72H135N
Molecular Weight1014.88 g/mol
Exact Mass1014.06
IUPAC Name1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCN(C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1)C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1
InChIInChI=1S/C72H135N/c1-6-11-16-21-26-29-30-31-32-33-34-35-36-37-38-39-40-45-50-55-68-73(71(62-53-48-43-27-22-17-12-7-2)64-58-69(59-65-71)56-51-46-41-24-19-14-9-4)72(63-54-49-44-28-23-18-13-8-3)66-60-70(61-67-72)57-52-47-42-25-20-15-10-5/h58-61,64,66H,6-57,62-63,65,67-68H2,1-5H3
InChIKeyRPPSSOPVMKKZAO-UHFFFAOYSA-N
XLogP25.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds57
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.88
LogP ≤ 525.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine (CID 87114681) is 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine is CCCCCCCCCCCCCCCCCCCCCCN(C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1)C1(CCCCCCCCCC)C=CC(CCCCCCCCC)=CC1.
What is the InChIKey of 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine?
The InChIKey is RPPSSOPVMKKZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H135N/c1-6-11-16-21-26-29-30-31-32-33-34-35-36-37-38-39-40-45-50-55-68-73(71(62-53-48-43-27-22-17-12-7-2)64-58-69(59-65-71)56-51-46-41-24-19-14-9-4)72(63-54-49-44-28-23-18-13-8-3)66-60-70(61-67-72)57-52-47-42-25-20-15-10-5/h58-61,64,66H,6-57,62-63,65,67-68H2,1-5H3.
What are the key properties of 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine?
1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine has a molecular weight of 1014.88 g/mol, XLogP of 25.70, 57 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-N-(1-decyl-4-nonylcyclohexa-2,4-dien-1-yl)-N-docosyl-4-nonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87114681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).