N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine

C27H41N — CID 174003919

IUPACN-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine
SMILESC1=C/C=C\C=C(CCNC2CCCCCCCCCCCC2)/C=C/C=C\C=C1
InChIInChI=1S/C27H41N/c1-2-7-11-15-19-23-27(22-18-14-10-6-1)28-25-24-26-20-16-12-8-4-3-5-9-13-17-21-26/h3-5,8-9,12-13,16-17,20-21,27-28H,1-2,6-7,10-11,14-15,18-19,22-25H2/b4-3?,5-3?,8-4?,9-5?,12-8-,13-9?,16-12+,17-13-,20-16?,21-17-,26-20?,26-21+
InChIKeyUHOIRJHXKUVLHA-QOEVHJOASA-N
MW379.63 g/mol
LogP7.75
Rot. Bonds4

About N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine

N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine (PubChem CID 174003919) has the molecular formula C27H41N and a molecular weight of 379.63 g/mol. Its IUPAC name is N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine.

Molecular Properties

Compound NameN-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine
PubChem CID174003919
Molecular FormulaC27H41N
Molecular Weight379.63 g/mol
Exact Mass379.32
IUPAC NameN-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine
SMILESC1=C/C=C\C=C(CCNC2CCCCCCCCCCCC2)/C=C/C=C\C=C1
InChIInChI=1S/C27H41N/c1-2-7-11-15-19-23-27(22-18-14-10-6-1)28-25-24-26-20-16-12-8-4-3-5-9-13-17-21-26/h3-5,8-9,12-13,16-17,20-21,27-28H,1-2,6-7,10-11,14-15,18-19,22-25H2/b4-3?,5-3?,8-4?,9-5?,12-8-,13-9?,16-12+,17-13-,20-16?,21-17-,26-20?,26-21+
InChIKeyUHOIRJHXKUVLHA-QOEVHJOASA-N
XLogP7.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[2-(4-methylsulfanylphenyl)ethyl]cyclopentanamine
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CID 64545973
N-[2-(3,4-dimethylphenyl)ethyl]cyclohexanamine
CID 62551613
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]cycloheptanamine
CID 107489886
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclododecanamine
CID 106394531
N-cycloheptyl-N'-phenylethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine?
The IUPAC name of N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine (CID 174003919) is N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine.
What is the SMILES notation for N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine?
The canonical SMILES for N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine is C1=C/C=C\C=C(CCNC2CCCCCCCCCCCC2)/C=C/C=C\C=C1.
What is the InChIKey of N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine?
The InChIKey is UHOIRJHXKUVLHA-QOEVHJOASA-N. The full InChI is InChI=1S/C27H41N/c1-2-7-11-15-19-23-27(22-18-14-10-6-1)28-25-24-26-20-16-12-8-4-3-5-9-13-17-21-26/h3-5,8-9,12-13,16-17,20-21,27-28H,1-2,6-7,10-11,14-15,18-19,22-25H2/b4-3?,5-3?,8-4?,9-5?,12-8-,13-9?,16-12+,17-13-,20-16?,21-17-,26-20?,26-21+.
What are the key properties of N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine?
N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine has a molecular weight of 379.63 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclododecahexaenyl)ethyl]cyclotridecanamine is sourced from PubChem (CID 174003919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).