azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate

C29H107N5O6 — CID 162030126

IUPACazane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C=O.C=O.C=O.C=O.CCCCCC.CCCCCN.N.N.N.N.O.O
InChIInChI=1S/C6H14.C5H13N.4CH2O.14CH4.4H3N.2H2O/c1-3-5-6-4-2;1-2-3-4-5-6;4*1-2;;;;;;;;;;;;;;;;;;;;/h3-6H2,1-2H3;2-6H2,1H3;4*1H2;14*1H4;4*1H3;2*1H2
InChIKeyYWKIEBSHIKCJDK-UHFFFAOYSA-N
MW622.20 g/mol
LogP10.89
Rot. Bonds6

About azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate

azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate (PubChem CID 162030126) has the molecular formula C29H107N5O6 and a molecular weight of 622.20 g/mol. Its IUPAC name is azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate.

Molecular Properties

Compound Nameazane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate
PubChem CID162030126
Molecular FormulaC29H107N5O6
Molecular Weight622.20 g/mol
Exact Mass621.82
IUPAC Nameazane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C=O.C=O.C=O.C=O.CCCCCC.CCCCCN.N.N.N.N.O.O
InChIInChI=1S/C6H14.C5H13N.4CH2O.14CH4.4H3N.2H2O/c1-3-5-6-4-2;1-2-3-4-5-6;4*1-2;;;;;;;;;;;;;;;;;;;;/h3-6H2,1-2H3;2-6H2,1H3;4*1H2;14*1H4;4*1H3;2*1H2
InChIKeyYWKIEBSHIKCJDK-UHFFFAOYSA-N
XLogP10.89
TPSA297.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 510.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dodecan-1-amine;ethene;hydrate
CID 174440124
octadecan-1-amine;hydrate
CID 158026408
nonan-1-amine;dihydrate
CID 174770026
azane;hexadecan-1-amine
CID 19891859
dodecan-1-amine;methane
CID 87204504
hexan-1-amine;dihydrate
CID 174459608
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
octadecan-1-amine;titanium
CID 174493472

Frequently Asked Questions

What is the IUPAC name of azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate?
The IUPAC name of azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate (CID 162030126) is azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate.
What is the SMILES notation for azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate?
The canonical SMILES for azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=O.C=O.C=O.C=O.CCCCCC.CCCCCN.N.N.N.N.O.O.
What is the InChIKey of azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate?
The InChIKey is YWKIEBSHIKCJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H13N.4CH2O.14CH4.4H3N.2H2O/c1-3-5-6-4-2;1-2-3-4-5-6;4*1-2;;;;;;;;;;;;;;;;;;;;/h3-6H2,1-2H3;2-6H2,1H3;4*1H2;14*1H4;4*1H3;2*1H2.
What are the key properties of azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate?
azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate has a molecular weight of 622.20 g/mol, XLogP of 10.89, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;formaldehyde;hexane;methane;pentan-1-amine;dihydrate is sourced from PubChem (CID 162030126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).