6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine

C27H55NO — CID 134480083

IUPAC6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine
SMILESC=C(CCCCCCCCCCCCCC)C(OC)C(CCC(C)C)NC(C)C
InChIInChI=1S/C27H55NO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25(6)27(29-7)26(28-24(4)5)22-21-23(2)3/h23-24,26-28H,6,8-22H2,1-5,7H3
InChIKeyGXRUIGTWVKOSCJ-UHFFFAOYSA-N
MW409.74 g/mol
LogP8.45
Rot. Bonds21

About 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine

6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine (PubChem CID 134480083) has the molecular formula C27H55NO and a molecular weight of 409.74 g/mol. Its IUPAC name is 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine.

Molecular Properties

Compound Name6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine
PubChem CID134480083
Molecular FormulaC27H55NO
Molecular Weight409.74 g/mol
Exact Mass409.43
IUPAC Name6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine
SMILESC=C(CCCCCCCCCCCCCC)C(OC)C(CCC(C)C)NC(C)C
InChIInChI=1S/C27H55NO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25(6)27(29-7)26(28-24(4)5)22-21-23(2)3/h23-24,26-28H,6,8-22H2,1-5,7H3
InChIKeyGXRUIGTWVKOSCJ-UHFFFAOYSA-N
XLogP8.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine?
The IUPAC name of 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine (CID 134480083) is 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine.
What is the SMILES notation for 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine?
The canonical SMILES for 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine is C=C(CCCCCCCCCCCCCC)C(OC)C(CCC(C)C)NC(C)C.
What is the InChIKey of 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine?
The InChIKey is GXRUIGTWVKOSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25(6)27(29-7)26(28-24(4)5)22-21-23(2)3/h23-24,26-28H,6,8-22H2,1-5,7H3.
What are the key properties of 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine?
6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine has a molecular weight of 409.74 g/mol, XLogP of 8.45, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-7-methylidene-N-propan-2-ylhenicosan-5-amine is sourced from PubChem (CID 134480083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).