6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal

C14H30N4O — CID 171080465

IUPAC6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
SMILESC=C(NC(C=O)CCCCN)C(CCCCN)NC
InChIInChI=1S/C14H30N4O/c1-12(14(17-2)8-4-6-10-16)18-13(11-19)7-3-5-9-15/h11,13-14,17-18H,1,3-10,15-16H2,2H3
InChIKeyGFRVEMQEICLLDI-UHFFFAOYSA-N
MW270.42 g/mol
LogP0.50
Rot. Bonds13

About 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal

6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal (PubChem CID 171080465) has the molecular formula C14H30N4O and a molecular weight of 270.42 g/mol. Its IUPAC name is 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal.

Molecular Properties

Compound Name6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
PubChem CID171080465
Molecular FormulaC14H30N4O
Molecular Weight270.42 g/mol
Exact Mass270.24
IUPAC Name6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
SMILESC=C(NC(C=O)CCCCN)C(CCCCN)NC
InChIInChI=1S/C14H30N4O/c1-12(14(17-2)8-4-6-10-16)18-13(11-19)7-3-5-9-15/h11,13-14,17-18H,1,3-10,15-16H2,2H3
InChIKeyGFRVEMQEICLLDI-UHFFFAOYSA-N
XLogP0.50
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
(2R)-2,3-diamino-N-[(2S)-6-amino-1-oxohexan-2-yl]propanamide
CID 87430272
2,6-diamino-N-(5-amino-1-oxopentan-2-yl)hexanamide
CID 123833893
CID 171042672
CID 171042672
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 144640595
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
CID 162056062
CID 162056062
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?
The IUPAC name of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal (CID 171080465) is 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal.
What is the SMILES notation for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?
The canonical SMILES for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal is C=C(NC(C=O)CCCCN)C(CCCCN)NC.
What is the InChIKey of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?
The InChIKey is GFRVEMQEICLLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-12(14(17-2)8-4-6-10-16)18-13(11-19)7-3-5-9-15/h11,13-14,17-18H,1,3-10,15-16H2,2H3.
What are the key properties of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?
6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal has a molecular weight of 270.42 g/mol, XLogP of 0.50, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal is sourced from PubChem (CID 171080465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).