3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine

C40H64N2 — CID 129047746

IUPAC3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine
SMILESCCCCCNC1C(CC2CCCCCCCCCCC2)CCCCC(c2ccccccccccccc2)C1N
InChIInChI=1S/C40H64N2/c1-2-3-26-33-42-40-37(34-35-27-20-16-12-8-7-9-13-17-21-28-35)31-24-25-32-38(39(40)41)36-29-22-18-14-10-5-4-6-11-15-19-23-30-36/h4-6,10-11,14-15,18-19,22-23,29-30,35,37-40,42H,2-3,7-9,12-13,16-17,20-21,24-28,31-34,41H2,1H3/b5-4-,6-4+,10-5+,11-6+,14-10+,15-11-,18-14-,19-15-,22-18-,23-19+,29-22+,30-23+,36-29-,36-30+
InChIKeyHMFMTEQUMPYYCJ-QYJFRUSESA-N
MW572.97 g/mol
LogP11.00
Rot. Bonds8

About 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine

3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine (PubChem CID 129047746) has the molecular formula C40H64N2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine.

Molecular Properties

Compound Name3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine
PubChem CID129047746
Molecular FormulaC40H64N2
Molecular Weight572.97 g/mol
Exact Mass572.51
IUPAC Name3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine
SMILESCCCCCNC1C(CC2CCCCCCCCCCC2)CCCCC(c2ccccccccccccc2)C1N
InChIInChI=1S/C40H64N2/c1-2-3-26-33-42-40-37(34-35-27-20-16-12-8-7-9-13-17-21-28-35)31-24-25-32-38(39(40)41)36-29-22-18-14-10-5-4-6-11-15-19-23-30-36/h4-6,10-11,14-15,18-19,22-23,29-30,35,37-40,42H,2-3,7-9,12-13,16-17,20-21,24-28,31-34,41H2,1H3/b5-4-,6-4+,10-5+,11-6+,14-10+,15-11-,18-14-,19-15-,22-18-,23-19+,29-22+,30-23+,36-29-,36-30+
InChIKeyHMFMTEQUMPYYCJ-QYJFRUSESA-N
XLogP11.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

(7E,11Z)-8-fluoro-N,5,14,17-tetramethyl-6,9,10,13-tetramethylidenenonadeca-7,11-dien-2-amine
CID 142281429
N-ethyl-4-methyloctadec-11-en-3-amine
CID 54151698
N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069474
N,N'-dimethyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069871
(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722436
2-Methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722438
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,2-diamine
CID 67990663
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
CID 67990664
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine
CID 70993795
N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686070
N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686382
(Z)-6-methyl-4-N-[(Z)-octadec-9-enyl]pentacos-16-ene-2,4,5,7-tetramine
CID 88313458

Frequently Asked Questions

What is the IUPAC name of 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine?
The IUPAC name of 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine (CID 129047746) is 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine.
What is the SMILES notation for 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine?
The canonical SMILES for 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine is CCCCCNC1C(CC2CCCCCCCCCCC2)CCCCC(c2ccccccccccccc2)C1N.
What is the InChIKey of 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine?
The InChIKey is HMFMTEQUMPYYCJ-QYJFRUSESA-N. The full InChI is InChI=1S/C40H64N2/c1-2-3-26-33-42-40-37(34-35-27-20-16-12-8-7-9-13-17-21-28-35)31-24-25-32-38(39(40)41)36-29-22-18-14-10-5-4-6-11-15-19-23-30-36/h4-6,10-11,14-15,18-19,22-23,29-30,35,37-40,42H,2-3,7-9,12-13,16-17,20-21,24-28,31-34,41H2,1H3/b5-4-,6-4+,10-5+,11-6+,14-10+,15-11-,18-14-,19-15-,22-18-,23-19+,29-22+,30-23+,36-29-,36-30+.
What are the key properties of 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine?
3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine has a molecular weight of 572.97 g/mol, XLogP of 11.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine is sourced from PubChem (CID 129047746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).