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

C41H70N2 — CID 58798898

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCCCN([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]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]1C
InChIInChI=1S/C41H70N2/c1-26-16-20-38(34(9)30(26)5)42(39-21-17-27(2)31(6)35(39)10)24-14-13-15-25-43(40-22-18-28(3)32(7)36(40)11)41-23-19-29(4)33(8)37(41)12/h16-23,26-41H,13-15,24-25H2,1-12H3/t26-,27-,28-,29-,30-,31-,32-,33?,34+,35+,36+,37+,38+,39+,40+,41+/m1/s1
InChIKeyCJBNAGPMIPISEE-LKECILLRSA-N
MW591.03 g/mol
LogP10.15
Rot. Bonds10

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

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine (PubChem CID 58798898) has the molecular formula C41H70N2 and a molecular weight of 591.03 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine
PubChem CID58798898
Molecular FormulaC41H70N2
Molecular Weight591.03 g/mol
Exact Mass590.55
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCCCN([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]2C=C[C@@H](C)[C@@H](C)[C@@H]2C)[C@H]1C
InChIInChI=1S/C41H70N2/c1-26-16-20-38(34(9)30(26)5)42(39-21-17-27(2)31(6)35(39)10)24-14-13-15-25-43(40-22-18-28(3)32(7)36(40)11)41-23-19-29(4)33(8)37(41)12/h16-23,26-41H,13-15,24-25H2,1-12H3/t26-,27-,28-,29-,30-,31-,32-,33?,34+,35+,36+,37+,38+,39+,40+,41+/m1/s1
InChIKeyCJBNAGPMIPISEE-LKECILLRSA-N
XLogP10.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 510.15
H-Bond Donors ≤ 50
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 N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine (CID 58798898) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine is CC1[C@H](C)C=C[C@H](N(CCCCCN([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]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]pentane-1,5-diamine?
The InChIKey is CJBNAGPMIPISEE-LKECILLRSA-N. The full InChI is InChI=1S/C41H70N2/c1-26-16-20-38(34(9)30(26)5)42(39-21-17-27(2)31(6)35(39)10)24-14-13-15-25-43(40-22-18-28(3)32(7)36(40)11)41-23-19-29(4)33(8)37(41)12/h16-23,26-41H,13-15,24-25H2,1-12H3/t26-,27-,28-,29-,30-,31-,32-,33?,34+,35+,36+,37+,38+,39+,40+,41+/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]pentane-1,5-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine has a molecular weight of 591.03 g/mol, XLogP of 10.15, 10 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]pentane-1,5-diamine is sourced from PubChem (CID 58798898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).