(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine

C45H91N — CID 129108499

IUPAC(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine
SMILESC=C(C)C(C)(C)C(CN[C@@](C)(C(C)(C)C(C)C)C(C)(C)C(C)(C)C(C)(C)C(C(C)C)(C(C)C)C(C(C)C)C(C)C)C(C)(C)C(C)C
InChIInChI=1S/C45H91N/c1-29(2)37(30(3)4)45(34(11)12,35(13)14)43(25,26)41(21,22)42(23,24)44(27,40(19,20)33(9)10)46-28-36(38(15,16)31(5)6)39(17,18)32(7)8/h29-30,32-37,46H,5,28H2,1-4,6-27H3/t36?,44-/m0/s1
InChIKeyDCELZKCBCPKNEV-BTOZBONTSA-N
MW646.23 g/mol
LogP14.22
Rot. Bonds18

About (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine

(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine (PubChem CID 129108499) has the molecular formula C45H91N and a molecular weight of 646.23 g/mol. Its IUPAC name is (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine
PubChem CID129108499
Molecular FormulaC45H91N
Molecular Weight646.23 g/mol
Exact Mass645.72
IUPAC Name(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine
SMILESC=C(C)C(C)(C)C(CN[C@@](C)(C(C)(C)C(C)C)C(C)(C)C(C)(C)C(C)(C)C(C(C)C)(C(C)C)C(C(C)C)C(C)C)C(C)(C)C(C)C
InChIInChI=1S/C45H91N/c1-29(2)37(30(3)4)45(34(11)12,35(13)14)43(25,26)41(21,22)42(23,24)44(27,40(19,20)33(9)10)46-28-36(38(15,16)31(5)6)39(17,18)32(7)8/h29-30,32-37,46H,5,28H2,1-4,6-27H3/t36?,44-/m0/s1
InChIKeyDCELZKCBCPKNEV-BTOZBONTSA-N
XLogP14.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine?
The IUPAC name of (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine (CID 129108499) is (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine.
What is the SMILES notation for (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine?
The canonical SMILES for (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine is C=C(C)C(C)(C)C(CN[C@@](C)(C(C)(C)C(C)C)C(C)(C)C(C)(C)C(C)(C)C(C(C)C)(C(C)C)C(C(C)C)C(C)C)C(C)(C)C(C)C.
What is the InChIKey of (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine?
The InChIKey is DCELZKCBCPKNEV-BTOZBONTSA-N. The full InChI is InChI=1S/C45H91N/c1-29(2)37(30(3)4)45(34(11)12,35(13)14)43(25,26)41(21,22)42(23,24)44(27,40(19,20)33(9)10)46-28-36(38(15,16)31(5)6)39(17,18)32(7)8/h29-30,32-37,46H,5,28H2,1-4,6-27H3/t36?,44-/m0/s1.
What are the key properties of (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine?
(4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine has a molecular weight of 646.23 g/mol, XLogP of 14.22, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(2,3-dimethylbutan-2-yl)-3,3,4-trimethylpent-4-enyl]-2,3,3,4,5,5,6,6,7,7,10-undecamethyl-8,8,9-tri(propan-2-yl)undecan-4-amine is sourced from PubChem (CID 129108499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).