(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine

C22H45N — CID 134250206

IUPAC(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine
SMILESC=C(CC)[C@@H](C)C(C)C(C)C(C)(C)C(C)C(C)[C@H](C)C(C)NC
InChIInChI=1S/C22H45N/c1-13-14(2)15(3)16(4)19(7)22(10,11)20(8)17(5)18(6)21(9)23-12/h15-21,23H,2,13H2,1,3-12H3/t15-,16?,17?,18+,19?,20?,21?/m1/s1
InChIKeySMAPHAINUDERJH-OSHUFQDDSA-N
MW323.61 g/mol
LogP6.40
Rot. Bonds10

About (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine

(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine (PubChem CID 134250206) has the molecular formula C22H45N and a molecular weight of 323.61 g/mol. Its IUPAC name is (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine.

Molecular Properties

Compound Name(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine
PubChem CID134250206
Molecular FormulaC22H45N
Molecular Weight323.61 g/mol
Exact Mass323.36
IUPAC Name(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine
SMILESC=C(CC)[C@@H](C)C(C)C(C)C(C)(C)C(C)C(C)[C@H](C)C(C)NC
InChIInChI=1S/C22H45N/c1-13-14(2)15(3)16(4)19(7)22(10,11)20(8)17(5)18(6)21(9)23-12/h15-21,23H,2,13H2,1,3-12H3/t15-,16?,17?,18+,19?,20?,21?/m1/s1
InChIKeySMAPHAINUDERJH-OSHUFQDDSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.61
LogP ≤ 56.40
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 (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine?
The IUPAC name of (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine (CID 134250206) is (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine.
What is the SMILES notation for (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine?
The canonical SMILES for (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine is C=C(CC)[C@@H](C)C(C)C(C)C(C)(C)C(C)C(C)[C@H](C)C(C)NC.
What is the InChIKey of (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine?
The InChIKey is SMAPHAINUDERJH-OSHUFQDDSA-N. The full InChI is InChI=1S/C22H45N/c1-13-14(2)15(3)16(4)19(7)22(10,11)20(8)17(5)18(6)21(9)23-12/h15-21,23H,2,13H2,1,3-12H3/t15-,16?,17?,18+,19?,20?,21?/m1/s1.
What are the key properties of (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine?
(3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine has a molecular weight of 323.61 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-N,3,4,5,6,6,7,8,9-nonamethyl-10-methylidenedodecan-2-amine is sourced from PubChem (CID 134250206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).