N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine

C43H74N2 — CID 58798915

IUPACN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine
SMILESC[C@@H]1[C@H](C)C=CC(N(CCCCCCCN([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/C43H74N2/c1-28-18-22-40(36(9)32(28)5)44(41-23-19-29(2)33(6)37(41)10)26-16-14-13-15-17-27-45(42-24-20-30(3)34(7)38(42)11)43-25-21-31(4)35(8)39(43)12/h18-25,28-43H,13-17,26-27H2,1-12H3/t28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43?/m1/s1
InChIKeyLOORNMGCOJCHRB-AULSPCIHSA-N
MW619.08 g/mol
LogP10.93
Rot. Bonds12

About N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine

N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine (PubChem CID 58798915) has the molecular formula C43H74N2 and a molecular weight of 619.08 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine
PubChem CID58798915
Molecular FormulaC43H74N2
Molecular Weight619.08 g/mol
Exact Mass618.59
IUPAC NameN,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine
SMILESC[C@@H]1[C@H](C)C=CC(N(CCCCCCCN([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/C43H74N2/c1-28-18-22-40(36(9)32(28)5)44(41-23-19-29(2)33(6)37(41)10)26-16-14-13-15-17-27-45(42-24-20-30(3)34(7)38(42)11)43-25-21-31(4)35(8)39(43)12/h18-25,28-43H,13-17,26-27H2,1-12H3/t28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43?/m1/s1
InChIKeyLOORNMGCOJCHRB-AULSPCIHSA-N
XLogP10.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 510.93
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]heptane-1,7-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine (CID 58798915) is N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine is C[C@@H]1[C@H](C)C=CC(N(CCCCCCCN([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]heptane-1,7-diamine?
The InChIKey is LOORNMGCOJCHRB-AULSPCIHSA-N. The full InChI is InChI=1S/C43H74N2/c1-28-18-22-40(36(9)32(28)5)44(41-23-19-29(2)33(6)37(41)10)26-16-14-13-15-17-27-45(42-24-20-30(3)34(7)38(42)11)43-25-21-31(4)35(8)39(43)12/h18-25,28-43H,13-17,26-27H2,1-12H3/t28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43?/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]heptane-1,7-diamine?
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine has a molecular weight of 619.08 g/mol, XLogP of 10.93, 12 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]heptane-1,7-diamine is sourced from PubChem (CID 58798915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).