ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane

C49H103N — CID 145405541

IUPACethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane
SMILESC=C(C)CCCCCN(CCC)CCCCCCCCC(C)C(CCCCCCCC)CCCCCCCC.CC.CCCCCCCCC
InChIInChI=1S/C38H77N.C9H20.C2H6/c1-7-10-12-14-19-25-31-38(32-26-20-15-13-11-8-2)37(6)30-24-18-16-17-21-27-34-39(33-9-3)35-28-22-23-29-36(4)5;1-3-5-7-9-8-6-4-2;1-2/h37-38H,4,7-35H2,1-3,5-6H3;3-9H2,1-2H3;1-2H3
InChIKeyNRYFIHRMBCKSNI-UHFFFAOYSA-N
MW706.37 g/mol
LogP18.10
Rot. Bonds38

About ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane

ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane (PubChem CID 145405541) has the molecular formula C49H103N and a molecular weight of 706.37 g/mol. Its IUPAC name is ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane.

Molecular Properties

Compound Nameethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane
PubChem CID145405541
Molecular FormulaC49H103N
Molecular Weight706.37 g/mol
Exact Mass705.81
IUPAC Nameethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane
SMILESC=C(C)CCCCCN(CCC)CCCCCCCCC(C)C(CCCCCCCC)CCCCCCCC.CC.CCCCCCCCC
InChIInChI=1S/C38H77N.C9H20.C2H6/c1-7-10-12-14-19-25-31-38(32-26-20-15-13-11-8-2)37(6)30-24-18-16-17-21-27-34-39(33-9-3)35-28-22-23-29-36(4)5;1-3-5-7-9-8-6-4-2;1-2/h37-38H,4,7-35H2,1-3,5-6H3;3-9H2,1-2H3;1-2H3
InChIKeyNRYFIHRMBCKSNI-UHFFFAOYSA-N
XLogP18.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.37
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane?
The IUPAC name of ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane (CID 145405541) is ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane.
What is the SMILES notation for ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane?
The canonical SMILES for ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane is C=C(C)CCCCCN(CCC)CCCCCCCCC(C)C(CCCCCCCC)CCCCCCCC.CC.CCCCCCCCC.
What is the InChIKey of ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane?
The InChIKey is NRYFIHRMBCKSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N.C9H20.C2H6/c1-7-10-12-14-19-25-31-38(32-26-20-15-13-11-8-2)37(6)30-24-18-16-17-21-27-34-39(33-9-3)35-28-22-23-29-36(4)5;1-3-5-7-9-8-6-4-2;1-2/h37-38H,4,7-35H2,1-3,5-6H3;3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane?
ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane has a molecular weight of 706.37 g/mol, XLogP of 18.10, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane is sourced from PubChem (CID 145405541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).