(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane

C38H70N2O2 — CID 98048681

IUPAC(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
SMILESCCCCCCC[C@H]1[C@@H](CCCCC)CC[C@@H](CCCCCCCCCN=C=O)[C@H]1CCCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3/t35-,36+,37-,38+/m0/s1
InChIKeyAMUBKBXGFDIMDJ-WCTYMAGYSA-N
MW586.99 g/mol
LogP12.10
Rot. Bonds30

About (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane

(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane (PubChem CID 98048681) has the molecular formula C38H70N2O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
PubChem CID98048681
Molecular FormulaC38H70N2O2
Molecular Weight586.99 g/mol
Exact Mass586.54
IUPAC Name(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
SMILESCCCCCCC[C@H]1[C@@H](CCCCC)CC[C@@H](CCCCCCCCCN=C=O)[C@H]1CCCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3/t35-,36+,37-,38+/m0/s1
InChIKeyAMUBKBXGFDIMDJ-WCTYMAGYSA-N
XLogP12.10
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
1-isocyanatodotriacontane
CID 87857577
1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
CID 18459528
hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane
CID 158828097
(2,3-dihexyl-6-nonylcyclohexyl)methanamine
CID 161402447
8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
CID 156680959
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane?
The IUPAC name of (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane (CID 98048681) is (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane.
What is the SMILES notation for (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane?
The canonical SMILES for (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane is CCCCCCC[C@H]1[C@@H](CCCCC)CC[C@@H](CCCCCCCCCN=C=O)[C@H]1CCCCCCCCCN=C=O.
What is the InChIKey of (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane?
The InChIKey is AMUBKBXGFDIMDJ-WCTYMAGYSA-N. The full InChI is InChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3/t35-,36+,37-,38+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane?
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane has a molecular weight of 586.99 g/mol, XLogP of 12.10, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane is sourced from PubChem (CID 98048681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).