carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)

C17H37NO6 — CID 174059622

IUPACcarbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)
SMILESC#CCCCCCN.CC(C)C.CC(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/C7H13N.2C4H10.2CH2O3/c1-2-3-4-5-6-7-8;2*1-4(2)3;2*2-1(3)4/h1H,3-8H2;2*4H,1-3H3;2*(H2,2,3,4)
InChIKeyMDFJOXIYUWBFAW-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.91
Rot. Bonds4

About carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)

carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane) (PubChem CID 174059622) has the molecular formula C17H37NO6 and a molecular weight of 351.48 g/mol. Its IUPAC name is carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane).

Molecular Properties

Compound Namecarbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)
PubChem CID174059622
Molecular FormulaC17H37NO6
Molecular Weight351.48 g/mol
Exact Mass351.26
IUPAC Namecarbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)
SMILESC#CCCCCCN.CC(C)C.CC(C)C.O=C(O)O.O=C(O)O
InChIInChI=1S/C7H13N.2C4H10.2CH2O3/c1-2-3-4-5-6-7-8;2*1-4(2)3;2*2-1(3)4/h1H,3-8H2;2*4H,1-3H3;2*(H2,2,3,4)
InChIKeyMDFJOXIYUWBFAW-UHFFFAOYSA-N
XLogP4.91
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-aminodec-9-yn-5-one
CID 116571970
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
acetic acid;hept-6-yn-1-ol
CID 71329694
1-aminonon-8-yn-4-one
CID 116553278
tetradec-13-ynamide
CID 19767571
heptadec-16-ynoic acid
CID 5312626
(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid
CID 175928671
ethyl carbamate;pent-4-yn-1-amine
CID 159215619
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
2-dec-9-yn-2-yloxyacetic acid
CID 90708340
non-8-yn-2-ol
CID 11275050

Frequently Asked Questions

What is the IUPAC name of carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)?
The IUPAC name of carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane) (CID 174059622) is carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane).
What is the SMILES notation for carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)?
The canonical SMILES for carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane) is C#CCCCCCN.CC(C)C.CC(C)C.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)?
The InChIKey is MDFJOXIYUWBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.2C4H10.2CH2O3/c1-2-3-4-5-6-7-8;2*1-4(2)3;2*2-1(3)4/h1H,3-8H2;2*4H,1-3H3;2*(H2,2,3,4).
What are the key properties of carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)?
carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane) has a molecular weight of 351.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane) is sourced from PubChem (CID 174059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).