1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate

C13H31N5O2 — CID 87788657

IUPAC1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
SMILESNCCCCCC(N)NC(=O)OC(N)CCCCCN
InChIInChI=1S/C13H31N5O2/c14-9-5-1-3-7-11(16)18-13(19)20-12(17)8-4-2-6-10-15/h11-12H,1-10,14-17H2,(H,18,19)
InChIKeyWMOJNIJFQDGJSW-UHFFFAOYSA-N
MW289.42 g/mol
LogP0.32
Rot. Bonds12

About 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate

1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate (PubChem CID 87788657) has the molecular formula C13H31N5O2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate.

Molecular Properties

Compound Name1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
PubChem CID87788657
Molecular FormulaC13H31N5O2
Molecular Weight289.42 g/mol
Exact Mass289.25
IUPAC Name1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
SMILESNCCCCCC(N)NC(=O)OC(N)CCCCCN
InChIInChI=1S/C13H31N5O2/c14-9-5-1-3-7-11(16)18-13(19)20-12(17)8-4-2-6-10-15/h11-12H,1-10,14-17H2,(H,18,19)
InChIKeyWMOJNIJFQDGJSW-UHFFFAOYSA-N
XLogP0.32
TPSA142.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
copper;1,6-diaminohexyl acetate
CID 88783047
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
CID 174363941
(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
CID 139651024
3,7-diaminoheptanoic acid
CID 4695301
(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
(3S)-3,7-diaminoheptanamide
CID 165481888
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337

Frequently Asked Questions

What is the IUPAC name of 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate?
The IUPAC name of 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate (CID 87788657) is 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate.
What is the SMILES notation for 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate?
The canonical SMILES for 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate is NCCCCCC(N)NC(=O)OC(N)CCCCCN.
What is the InChIKey of 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate?
The InChIKey is WMOJNIJFQDGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5O2/c14-9-5-1-3-7-11(16)18-13(19)20-12(17)8-4-2-6-10-15/h11-12H,1-10,14-17H2,(H,18,19).
What are the key properties of 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate?
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate has a molecular weight of 289.42 g/mol, XLogP of 0.32, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate is sourced from PubChem (CID 87788657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).