5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate

C30H51NO — CID 173442364

IUPAC5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate
SMILESCCCCCCCCCCCCC(c1cccc2ccccc12)C(N)(CCC)CCC.O
InChIInChI=1S/C30H49N.H2O/c1-4-7-8-9-10-11-12-13-14-15-23-29(30(31,24-5-2)25-6-3)28-22-18-20-26-19-16-17-21-27(26)28;/h16-22,29H,4-15,23-25,31H2,1-3H3;1H2
InChIKeyBNOALIREVYJDOQ-UHFFFAOYSA-N
MW441.74 g/mol
LogP8.71
Rot. Bonds17

About 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate

5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate (PubChem CID 173442364) has the molecular formula C30H51NO and a molecular weight of 441.74 g/mol. Its IUPAC name is 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate.

Molecular Properties

Compound Name5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate
PubChem CID173442364
Molecular FormulaC30H51NO
Molecular Weight441.74 g/mol
Exact Mass441.40
IUPAC Name5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate
SMILESCCCCCCCCCCCCC(c1cccc2ccccc12)C(N)(CCC)CCC.O
InChIInChI=1S/C30H49N.H2O/c1-4-7-8-9-10-11-12-13-14-15-23-29(30(31,24-5-2)25-6-3)28-22-18-20-26-19-16-17-21-27(26)28;/h16-22,29H,4-15,23-25,31H2,1-3H3;1H2
InChIKeyBNOALIREVYJDOQ-UHFFFAOYSA-N
XLogP8.71
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
1-(1,1-dimethoxy-1-naphthalen-1-yldecan-2-yl)naphthalene
CID 150761297
5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
1-hexadecan-6-ylnaphthalene
CID 14029925
1-tetracosan-9-ylnaphthalene
CID 175897855
1-octacosan-4-ylnaphthalene
CID 54149804
1-decan-5-ylnaphthalene
CID 14029915
2-methyl-3-naphthalen-1-ylhexan-2-amine;hydrochloride
CID 173427115
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
N-(1-naphthalen-1-ylethyl)octan-2-amine
CID 43130017
2-naphthalen-1-yldodecanoic acid
CID 23333439
1-(1,2-dinitrooctadecyl)naphthalene
CID 91143409

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate?
The IUPAC name of 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate (CID 173442364) is 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate.
What is the SMILES notation for 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate?
The canonical SMILES for 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate is CCCCCCCCCCCCC(c1cccc2ccccc12)C(N)(CCC)CCC.O.
What is the InChIKey of 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate?
The InChIKey is BNOALIREVYJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N.H2O/c1-4-7-8-9-10-11-12-13-14-15-23-29(30(31,24-5-2)25-6-3)28-22-18-20-26-19-16-17-21-27(26)28;/h16-22,29H,4-15,23-25,31H2,1-3H3;1H2.
What are the key properties of 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate?
5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate has a molecular weight of 441.74 g/mol, XLogP of 8.71, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-yl-4-propylheptadecan-4-amine;hydrate is sourced from PubChem (CID 173442364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).