N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine

C46H80N2 — CID 58798878

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine
SMILESC[C@@H]1[C@H](C)C=CC(N(CCCCCCCCCCN([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/C46H80N2/c1-31-21-25-43(39(9)35(31)5)47(44-26-22-32(2)36(6)40(44)10)29-19-17-15-13-14-16-18-20-30-48(45-27-23-33(3)37(7)41(45)11)46-28-24-34(4)38(8)42(46)12/h21-28,31-46H,13-20,29-30H2,1-12H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46?/m1/s1
InChIKeyXZLCMIAZRURUHO-UTOWLDTJSA-N
MW661.16 g/mol
LogP12.10
Rot. Bonds15

About N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine (PubChem CID 58798878) has the molecular formula C46H80N2 and a molecular weight of 661.16 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine
PubChem CID58798878
Molecular FormulaC46H80N2
Molecular Weight661.16 g/mol
Exact Mass660.63
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine
SMILESC[C@@H]1[C@H](C)C=CC(N(CCCCCCCCCCN([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/C46H80N2/c1-31-21-25-43(39(9)35(31)5)47(44-26-22-32(2)36(6)40(44)10)29-19-17-15-13-14-16-18-20-30-48(45-27-23-33(3)37(7)41(45)11)46-28-24-34(4)38(8)42(46)12/h21-28,31-46H,13-20,29-30H2,1-12H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46?/m1/s1
InChIKeyXZLCMIAZRURUHO-UTOWLDTJSA-N
XLogP12.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 512.10
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]decane-1,10-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine (CID 58798878) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine is C[C@@H]1[C@H](C)C=CC(N(CCCCCCCCCCN([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]decane-1,10-diamine?
The InChIKey is XZLCMIAZRURUHO-UTOWLDTJSA-N. The full InChI is InChI=1S/C46H80N2/c1-31-21-25-43(39(9)35(31)5)47(44-26-22-32(2)36(6)40(44)10)29-19-17-15-13-14-16-18-20-30-48(45-27-23-33(3)37(7)41(45)11)46-28-24-34(4)38(8)42(46)12/h21-28,31-46H,13-20,29-30H2,1-12H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46?/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]decane-1,10-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine has a molecular weight of 661.16 g/mol, XLogP of 12.10, 15 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]decane-1,10-diamine is sourced from PubChem (CID 58798878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).