octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine

C62H111N — CID 170074964

IUPACoctacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
SMILESNC1CCCC2CCCC3CC(CCCC4CCC5CCCCC6CCC7CC8CCCCCCCCC(CCCC(CC(CCC5CCCCC(C4)C3)C6)C7)C8)CCC2CCC1
InChIInChI=1S/C62H111N/c63-62-30-14-28-58-27-13-24-54-42-51(35-38-61(58)29-15-31-62)22-11-21-50-34-37-59-25-9-7-17-49-32-33-56-45-52-18-6-4-2-1-3-5-16-48(40-52)20-12-23-55(46-56)47-57(43-49)36-39-60(59)26-10-8-19-53(41-50)44-54/h48-62H,1-47,63H2
InChIKeyKIJDXDQOMQJQKG-UHFFFAOYSA-N
MW870.58 g/mol
LogP19.38
Rot. Bonds

About octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine

octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine (PubChem CID 170074964) has the molecular formula C62H111N and a molecular weight of 870.58 g/mol. Its IUPAC name is octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine.

Molecular Properties

Compound Nameoctacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
PubChem CID170074964
Molecular FormulaC62H111N
Molecular Weight870.58 g/mol
Exact Mass869.87
IUPAC Nameoctacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
SMILESNC1CCCC2CCCC3CC(CCCC4CCC5CCCCC6CCC7CC8CCCCCCCCC(CCCC(CC(CCC5CCCCC(C4)C3)C6)C7)C8)CCC2CCC1
InChIInChI=1S/C62H111N/c63-62-30-14-28-58-27-13-24-54-42-51(35-38-61(58)29-15-31-62)22-11-21-50-34-37-59-25-9-7-17-49-32-33-56-45-52-18-6-4-2-1-3-5-16-48(40-52)20-12-23-55(46-56)47-57(43-49)36-39-60(59)26-10-8-19-53(41-50)44-54/h48-62H,1-47,63H2
InChIKeyKIJDXDQOMQJQKG-UHFFFAOYSA-N
XLogP19.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.58
LogP ≤ 519.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine?
The IUPAC name of octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine (CID 170074964) is octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine.
What is the SMILES notation for octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine?
The canonical SMILES for octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine is NC1CCCC2CCCC3CC(CCCC4CCC5CCCCC6CCC7CC8CCCCCCCCC(CCCC(CC(CCC5CCCCC(C4)C3)C6)C7)C8)CCC2CCC1.
What is the InChIKey of octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine?
The InChIKey is KIJDXDQOMQJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H111N/c63-62-30-14-28-58-27-13-24-54-42-51(35-38-61(58)29-15-31-62)22-11-21-50-34-37-59-25-9-7-17-49-32-33-56-45-52-18-6-4-2-1-3-5-16-48(40-52)20-12-23-55(46-56)47-57(43-49)36-39-60(59)26-10-8-19-53(41-50)44-54/h48-62H,1-47,63H2.
What are the key properties of octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine?
octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine has a molecular weight of 870.58 g/mol, XLogP of 19.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine is sourced from PubChem (CID 170074964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).