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

C40H68N2 — CID 58798881

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCCN([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/C40H68N2/c1-25-15-19-37(33(9)29(25)5)41(38-20-16-26(2)30(6)34(38)10)23-13-14-24-42(39-21-17-27(3)31(7)35(39)11)40-22-18-28(4)32(8)36(40)12/h15-22,25-40H,13-14,23-24H2,1-12H3/t25-,26-,27-,28-,29-,30-,31-,32?,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyFOPGILPNQBWWIM-QZBYIOCESA-N
MW577.00 g/mol
LogP9.76
Rot. Bonds9

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

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine (PubChem CID 58798881) has the molecular formula C40H68N2 and a molecular weight of 577.00 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine
PubChem CID58798881
Molecular FormulaC40H68N2
Molecular Weight577.00 g/mol
Exact Mass576.54
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCCCN([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/C40H68N2/c1-25-15-19-37(33(9)29(25)5)41(38-20-16-26(2)30(6)34(38)10)23-13-14-24-42(39-21-17-27(3)31(7)35(39)11)40-22-18-28(4)32(8)36(40)12/h15-22,25-40H,13-14,23-24H2,1-12H3/t25-,26-,27-,28-,29-,30-,31-,32?,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyFOPGILPNQBWWIM-QZBYIOCESA-N
XLogP9.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 59.76
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]butane-1,4-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine (CID 58798881) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine is CC1[C@H](C)C=C[C@H](N(CCCCN([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]butane-1,4-diamine?
The InChIKey is FOPGILPNQBWWIM-QZBYIOCESA-N. The full InChI is InChI=1S/C40H68N2/c1-25-15-19-37(33(9)29(25)5)41(38-20-16-26(2)30(6)34(38)10)23-13-14-24-42(39-21-17-27(3)31(7)35(39)11)40-22-18-28(4)32(8)36(40)12/h15-22,25-40H,13-14,23-24H2,1-12H3/t25-,26-,27-,28-,29-,30-,31-,32?,33+,34+,35+,36+,37+,38+,39+,40+/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]butane-1,4-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine has a molecular weight of 577.00 g/mol, XLogP of 9.76, 9 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]butane-1,4-diamine is sourced from PubChem (CID 58798881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).