N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine

C39H66N2 — CID 58798901

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCN(C2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]1C
InChIInChI=1S/C39H66N2/c1-24-14-18-36(32(9)28(24)5)40(37-19-15-25(2)29(6)33(37)10)22-13-23-41(38-20-16-26(3)30(7)34(38)11)39-21-17-27(4)31(8)35(39)12/h14-21,24-39H,13,22-23H2,1-12H3/t24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+,37?,38+,39+/m1/s1
InChIKeyRMWDLWLEQBJCJP-CEWJGBESSA-N
MW562.97 g/mol
LogP9.37
Rot. Bonds8

About N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine (PubChem CID 58798901) has the molecular formula C39H66N2 and a molecular weight of 562.97 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine
PubChem CID58798901
Molecular FormulaC39H66N2
Molecular Weight562.97 g/mol
Exact Mass562.52
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCN(C2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]1C
InChIInChI=1S/C39H66N2/c1-24-14-18-36(32(9)28(24)5)40(37-19-15-25(2)29(6)33(37)10)22-13-23-41(38-20-16-26(3)30(7)34(38)11)39-21-17-27(4)31(8)35(39)12/h14-21,24-39H,13,22-23H2,1-12H3/t24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+,37?,38+,39+/m1/s1
InChIKeyRMWDLWLEQBJCJP-CEWJGBESSA-N
XLogP9.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine (CID 58798901) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine is CC1[C@H](C)C=C[C@H](N(CCCN(C2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]1C.
What is the InChIKey of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine?
The InChIKey is RMWDLWLEQBJCJP-CEWJGBESSA-N. The full InChI is InChI=1S/C39H66N2/c1-24-14-18-36(32(9)28(24)5)40(37-19-15-25(2)29(6)33(37)10)22-13-23-41(38-20-16-26(3)30(7)34(38)11)39-21-17-27(4)31(8)35(39)12/h14-21,24-39H,13,22-23H2,1-12H3/t24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+,37?,38+,39+/m1/s1.
What are the key properties of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine has a molecular weight of 562.97 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine is sourced from PubChem (CID 58798901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).