N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine

C45H78N2 — CID 58798877

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine
SMILESC[C@H]1[C@H](C)[C@@H](N(CCCCCCCCCN([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/C45H78N2/c1-30-20-24-42(38(9)34(30)5)46(43-25-21-31(2)35(6)39(43)10)28-18-16-14-13-15-17-19-29-47(44-26-22-32(3)36(7)40(44)11)45-27-23-33(4)37(8)41(45)12/h20-27,30-45H,13-19,28-29H2,1-12H3/t30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKeyARZMGVBAQYUHAY-IZSXCJKYSA-N
MW647.13 g/mol
LogP11.71
Rot. Bonds14

About N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine (PubChem CID 58798877) has the molecular formula C45H78N2 and a molecular weight of 647.13 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine
PubChem CID58798877
Molecular FormulaC45H78N2
Molecular Weight647.13 g/mol
Exact Mass646.62
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine
SMILESC[C@H]1[C@H](C)[C@@H](N(CCCCCCCCCN([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/C45H78N2/c1-30-20-24-42(38(9)34(30)5)46(43-25-21-31(2)35(6)39(43)10)28-18-16-14-13-15-17-19-29-47(44-26-22-32(3)36(7)40(44)11)45-27-23-33(4)37(8)41(45)12/h20-27,30-45H,13-19,28-29H2,1-12H3/t30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKeyARZMGVBAQYUHAY-IZSXCJKYSA-N
XLogP11.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 511.71
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'}

Analyze N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine with MolForge

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Related Compounds

N,N-bis(2-ethylhexyl)cyclohex-2-en-1-amine
CID 258792
dimethyl-octyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502540
(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]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]ethane-1,2-diamine
CID 58798909
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
6-[2-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]heptyl]-N,N-diethyl-1-methylcyclohexa-2,4-dien-1-amine
CID 67788911

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]nonane-1,9-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine (CID 58798877) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine is C[C@H]1[C@H](C)[C@@H](N(CCCCCCCCCN([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]nonane-1,9-diamine?
The InChIKey is ARZMGVBAQYUHAY-IZSXCJKYSA-N. The full InChI is InChI=1S/C45H78N2/c1-30-20-24-42(38(9)34(30)5)46(43-25-21-31(2)35(6)39(43)10)28-18-16-14-13-15-17-19-29-47(44-26-22-32(3)36(7)40(44)11)45-27-23-33(4)37(8)41(45)12/h20-27,30-45H,13-19,28-29H2,1-12H3/t30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+/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]nonane-1,9-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine has a molecular weight of 647.13 g/mol, XLogP of 11.71, 14 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]nonane-1,9-diamine is sourced from PubChem (CID 58798877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).