N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine

C44H81N9 — CID 173344141

IUPACN-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine
SMILESCCCCCCCCCCCCNC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C44H81N9/c1-2-3-4-5-6-7-8-9-10-17-27-45-35-26-18-25-34-36(35)44-52-42-33-24-16-15-23-32(33)40(50-42)48-38-29-20-12-11-19-28(29)37(46-38)47-39-30-21-13-14-22-31(30)41(49-39)51-43(34)53-44/h28-53H,2-27H2,1H3
InChIKeyZPIXNSMSOYHPGV-UHFFFAOYSA-N
MW736.19 g/mol
LogP6.09
Rot. Bonds12

About N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine

N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine (PubChem CID 173344141) has the molecular formula C44H81N9 and a molecular weight of 736.19 g/mol. Its IUPAC name is N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine.

Molecular Properties

Compound NameN-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine
PubChem CID173344141
Molecular FormulaC44H81N9
Molecular Weight736.19 g/mol
Exact Mass735.66
IUPAC NameN-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine
SMILESCCCCCCCCCCCCNC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C44H81N9/c1-2-3-4-5-6-7-8-9-10-17-27-45-35-26-18-25-34-36(35)44-52-42-33-24-16-15-23-32(33)40(50-42)48-38-29-20-12-11-19-28(29)37(46-38)47-39-30-21-13-14-22-31(30)41(49-39)51-43(34)53-44/h28-53H,2-27H2,1H3
InChIKeyZPIXNSMSOYHPGV-UHFFFAOYSA-N
XLogP6.09
TPSA108.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.19
LogP ≤ 56.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine with MolForge

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Related Compounds

5-hexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214391
N-hexyl-2-piperidin-2-ylcyclopentan-1-amine
CID 79545809
2-chloro-N-nonylcyclohexan-1-amine
CID 65025435
2-(nonylamino)cyclohexan-1-ol
CID 62360571
trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
CID 158355577
2-ethyl-N-heptylcyclohexan-1-amine
CID 43709374
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
CID 174350409
trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
CID 139240198
trans-(1R,2R)-2-fluoro-N-pentylcyclohexan-1-amine
CID 126847778
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
2-(aminomethyl)-N-octylcyclopentan-1-amine
CID 115566940
2-tert-butyl-N-octylcyclohexan-1-amine
CID 60663873

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine?
The IUPAC name of N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine (CID 173344141) is N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine.
What is the SMILES notation for N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine?
The canonical SMILES for N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine is CCCCCCCCCCCCNC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine?
The InChIKey is ZPIXNSMSOYHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81N9/c1-2-3-4-5-6-7-8-9-10-17-27-45-35-26-18-25-34-36(35)44-52-42-33-24-16-15-23-32(33)40(50-42)48-38-29-20-12-11-19-28(29)37(46-38)47-39-30-21-13-14-22-31(30)41(49-39)51-43(34)53-44/h28-53H,2-27H2,1H3.
What are the key properties of N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine?
N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine has a molecular weight of 736.19 g/mol, XLogP of 6.09, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-amine is sourced from PubChem (CID 173344141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).