N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine

C27H50N2 — CID 90670988

IUPACN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2
InChIInChI=1S/C27H50N2/c1-24(2)20-12-14-26(24,5)22(18-20)28-16-10-8-7-9-11-17-29-23-19-21-13-15-27(23,6)25(21,3)4/h20-23,28-29H,7-19H2,1-6H3/t20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyCHXUTRCKMKMTMW-STCUNNHWSA-N
MW402.71 g/mol
LogP6.55
Rot. Bonds10

About N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine

N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine (PubChem CID 90670988) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine
PubChem CID90670988
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC NameN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2
InChIInChI=1S/C27H50N2/c1-24(2)20-12-14-26(24,5)22(18-20)28-16-10-8-7-9-11-17-29-23-19-21-13-15-27(23,6)25(21,3)4/h20-23,28-29H,7-19H2,1-6H3/t20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyCHXUTRCKMKMTMW-STCUNNHWSA-N
XLogP6.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine?
The IUPAC name of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine (CID 90670988) is N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine?
The canonical SMILES for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2.
What is the InChIKey of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine?
The InChIKey is CHXUTRCKMKMTMW-STCUNNHWSA-N. The full InChI is InChI=1S/C27H50N2/c1-24(2)20-12-14-26(24,5)22(18-20)28-16-10-8-7-9-11-17-29-23-19-21-13-15-27(23,6)25(21,3)4/h20-23,28-29H,7-19H2,1-6H3/t20-,21-,22-,23-,26+,27+/m1/s1.
What are the key properties of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine?
N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine has a molecular weight of 402.71 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]heptane-1,7-diamine is sourced from PubChem (CID 90670988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).