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

C38H64N2 — CID 58798909

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCN([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/C38H64N2/c1-23-13-17-35(31(9)27(23)5)39(36-18-14-24(2)28(6)32(36)10)21-22-40(37-19-15-25(3)29(7)33(37)11)38-20-16-26(4)30(8)34(38)12/h13-20,23-38H,21-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29-,30?,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKeyDQDRQMFDXDUOOH-IHZORZHOSA-N
MW548.94 g/mol
LogP8.98
Rot. Bonds7

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

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine (PubChem CID 58798909) has the molecular formula C38H64N2 and a molecular weight of 548.94 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine
PubChem CID58798909
Molecular FormulaC38H64N2
Molecular Weight548.94 g/mol
Exact Mass548.51
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine
SMILESCC1[C@H](C)C=C[C@H](N(CCN([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/C38H64N2/c1-23-13-17-35(31(9)27(23)5)39(36-18-14-24(2)28(6)32(36)10)21-22-40(37-19-15-25(3)29(7)33(37)11)38-20-16-26(4)30(8)34(38)12/h13-20,23-38H,21-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29-,30?,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKeyDQDRQMFDXDUOOH-IHZORZHOSA-N
XLogP8.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 58.98
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]ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)-4-(pentan-3-yl)piperazine
CID 3150616
(1S,4R,5R,6S)-N,4,5,6-tetramethyl-N-[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]cyclohex-2-en-1-amine
CID 58798851
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine
CID 58798877
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine
CID 58798878
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]butane-1,4-diamine
CID 58798881
N',N'-bis[(4R,5R)-4,5,6-trimethylcyclohex-2-en-1-yl]-N-[(6S)-4,5,6-trimethylcyclohex-2-en-1-yl]-N-[2-[[(1S,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]-[(6S)-4,5,6-trimethylcyclohex-2-en-1-yl]amino]ethyl]ethane-1,2-diamine
CID 58798890
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]pentane-1,5-diamine
CID 58798898
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]propane-1,3-diamine
CID 58798901
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine
CID 58798915
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine
CID 58798916
(Z)-5-ethyl-N-hexan-2-yl-N,4-dimethylhept-2-en-1-amine
CID 89110580
1-methyl-4-[(1S,5S)-5-methylcyclohex-2-en-1-yl]piperazine
CID 89672923

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]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine (CID 58798909) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine is CC1[C@H](C)C=C[C@H](N(CCN([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]ethane-1,2-diamine?
The InChIKey is DQDRQMFDXDUOOH-IHZORZHOSA-N. The full InChI is InChI=1S/C38H64N2/c1-23-13-17-35(31(9)27(23)5)39(36-18-14-24(2)28(6)32(36)10)21-22-40(37-19-15-25(3)29(7)33(37)11)38-20-16-26(4)30(8)34(38)12/h13-20,23-38H,21-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29-,30?,31+,32+,33+,34+,35+,36+,37+,38+/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]ethane-1,2-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]ethane-1,2-diamine has a molecular weight of 548.94 g/mol, XLogP of 8.98, 7 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]ethane-1,2-diamine is sourced from PubChem (CID 58798909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).