N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine

C44H76N2 — CID 58798916

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine
SMILESC[C@H]1[C@H](C)[C@@H](N(CCCCCCCCN([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=C[C@H]1C
InChIInChI=1S/C44H76N2/c1-29-19-23-41(37(9)33(29)5)45(42-24-20-30(2)34(6)38(42)10)27-17-15-13-14-16-18-28-46(43-25-21-31(3)35(7)39(43)11)44-26-22-32(4)36(8)40(44)12/h19-26,29-44H,13-18,27-28H2,1-12H3/t29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyWHBDGLIPRLGULJ-VFUOEQRXSA-N
MW633.11 g/mol
LogP11.32
Rot. Bonds13

About N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine (PubChem CID 58798916) has the molecular formula C44H76N2 and a molecular weight of 633.11 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine
PubChem CID58798916
Molecular FormulaC44H76N2
Molecular Weight633.11 g/mol
Exact Mass632.60
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine
SMILESC[C@H]1[C@H](C)[C@@H](N(CCCCCCCCN([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=C[C@H]1C
InChIInChI=1S/C44H76N2/c1-29-19-23-41(37(9)33(29)5)45(42-24-20-30(2)34(6)38(42)10)27-17-15-13-14-16-18-28-46(43-25-21-31(3)35(7)39(43)11)44-26-22-32(4)36(8)40(44)12/h19-26,29-44H,13-18,27-28H2,1-12H3/t29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyWHBDGLIPRLGULJ-VFUOEQRXSA-N
XLogP11.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 511.32
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]octane-1,8-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine (CID 58798916) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine is C[C@H]1[C@H](C)[C@@H](N(CCCCCCCCN([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=C[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]octane-1,8-diamine?
The InChIKey is WHBDGLIPRLGULJ-VFUOEQRXSA-N. The full InChI is InChI=1S/C44H76N2/c1-29-19-23-41(37(9)33(29)5)45(42-24-20-30(2)34(6)38(42)10)27-17-15-13-14-16-18-28-46(43-25-21-31(3)35(7)39(43)11)44-26-22-32(4)36(8)40(44)12/h19-26,29-44H,13-18,27-28H2,1-12H3/t29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+/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]octane-1,8-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine has a molecular weight of 633.11 g/mol, XLogP of 11.32, 13 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]octane-1,8-diamine is sourced from PubChem (CID 58798916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).