2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine

C26H45N — CID 134372893

IUPAC2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine
SMILESC=C1CC[C@H](C)C[C@@H](CCN)C[C@@H](C)C(=C)/C=C/C(C)=C/[C@H](C)[C@@H](CC)C1
InChIInChI=1S/C26H45N/c1-8-26-17-21(4)10-9-20(3)16-25(13-14-27)18-23(6)22(5)12-11-19(2)15-24(26)7/h11-12,15,20,23-26H,4-5,8-10,13-14,16-18,27H2,1-3,6-7H3/b12-11+,19-15+/t20-,23+,24-,25+,26-/m0/s1
InChIKeyWNLUVASNXPDCDP-KIWAVSGKSA-N
MW371.65 g/mol
LogP7.46
Rot. Bonds3

About 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine

2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine (PubChem CID 134372893) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine
PubChem CID134372893
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine
SMILESC=C1CC[C@H](C)C[C@@H](CCN)C[C@@H](C)C(=C)/C=C/C(C)=C/[C@H](C)[C@@H](CC)C1
InChIInChI=1S/C26H45N/c1-8-26-17-21(4)10-9-20(3)16-25(13-14-27)18-23(6)22(5)12-11-19(2)15-24(26)7/h11-12,15,20,23-26H,4-5,8-10,13-14,16-18,27H2,1-3,6-7H3/b12-11+,19-15+/t20-,23+,24-,25+,26-/m0/s1
InChIKeyWNLUVASNXPDCDP-KIWAVSGKSA-N
XLogP7.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine?
The IUPAC name of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine (CID 134372893) is 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine.
What is the SMILES notation for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine?
The canonical SMILES for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine is C=C1CC[C@H](C)C[C@@H](CCN)C[C@@H](C)C(=C)/C=C/C(C)=C/[C@H](C)[C@@H](CC)C1.
What is the InChIKey of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine?
The InChIKey is WNLUVASNXPDCDP-KIWAVSGKSA-N. The full InChI is InChI=1S/C26H45N/c1-8-26-17-21(4)10-9-20(3)16-25(13-14-27)18-23(6)22(5)12-11-19(2)15-24(26)7/h11-12,15,20,23-26H,4-5,8-10,13-14,16-18,27H2,1-3,6-7H3/b12-11+,19-15+/t20-,23+,24-,25+,26-/m0/s1.
What are the key properties of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine?
2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine has a molecular weight of 371.65 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine is sourced from PubChem (CID 134372893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).